REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3ahx_1_B DATA FIRST_RESID 1 DATA SEQUENCE MEKLRFPKDF IFGTATAAYQ IEGAYKEDEK GESIWDRFSH IPGNVAKMHN DATA SEQUENCE GDIACDHYHR YKEDVQLLKS LGIKSYRFSI AWPRIFPKGF GEINQKGIQF DATA SEQUENCE YRDLIDELIK NDIEPAITIY HWDLPQKLQD IGGWANPQVA DYYVDYANLL DATA SEQUENCE FREFGDRVKT WITHNEPWVA SYLGYALGVH APGIKDMKMA LLAAHNILLS DATA SEQUENCE HFKAVKAYRE LEQDGQIGIT LNLSTCYSNS ADEEDIAAAH RSDGWNNRWF DATA SEQUENCE LDAALKGTYP EDMIKIFSDT NIMPELPKEL FTEVFETSDF LGINYYTRQV DATA SEQUENCE VKNNSEAFIG AESVAMDNPK TEMGWEIYPQ GLYDLLTRIH RDYGNIDLYI DATA SEQUENCE TENGAAFNDM VNRDGKVEDE NRLDYLYTHF AAALSAIEAG VPLKGYYIWS DATA SEQUENCE FMDNFEWAEG YEKRFGIVHV NYKTQERTIK KSAYWYKELI ERSN VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.035 0.000 0.988 1 M CB 0.000 32.475 32.600 -0.208 0.000 1.302 2 E N 2.980 123.263 120.200 0.139 0.000 2.502 2 E HA 0.044 4.394 4.350 -0.000 0.000 0.261 2 E C -0.619 176.138 176.600 0.262 0.000 0.974 2 E CA 0.433 56.927 56.400 0.156 0.000 0.936 2 E CB 0.832 30.605 29.700 0.121 0.000 0.926 2 E HN 0.412 nan 8.360 nan 0.000 0.459 3 K N 3.818 124.328 120.400 0.183 0.000 2.401 3 K HA 0.119 4.439 4.320 -0.000 0.000 0.278 3 K C -0.164 176.514 176.600 0.130 0.000 1.018 3 K CA -0.061 56.340 56.287 0.191 0.000 0.981 3 K CB 0.494 33.045 32.500 0.084 0.000 0.933 3 K HN 0.434 nan 8.250 nan 0.000 0.477 4 L N 3.019 124.311 121.223 0.115 0.000 2.350 4 L HA 0.423 4.763 4.340 -0.000 0.000 0.275 4 L C 0.294 177.167 176.870 0.005 0.000 1.099 4 L CA -0.479 54.374 54.840 0.022 0.000 0.808 4 L CB 0.903 42.983 42.059 0.035 0.000 1.149 4 L HN 0.542 nan 8.230 nan 0.000 0.442 5 R N 2.100 122.581 120.500 -0.032 0.000 2.514 5 R HA 0.492 4.832 4.340 -0.000 0.000 0.296 5 R C -1.492 174.792 176.300 -0.027 0.000 1.012 5 R CA -0.512 55.598 56.100 0.016 0.000 0.897 5 R CB 1.209 31.499 30.300 -0.016 0.000 1.184 5 R HN 0.317 nan 8.270 nan 0.000 0.440 6 F N 3.955 123.899 119.950 -0.009 0.000 2.408 6 F HA 0.505 5.032 4.527 -0.000 0.000 0.325 6 F C -1.524 174.273 175.800 -0.004 0.000 1.082 6 F CA -2.289 55.668 58.000 -0.071 0.000 1.032 6 F CB 0.797 39.691 39.000 -0.176 0.000 1.259 6 F HN 0.432 nan 8.300 nan 0.000 0.503 7 P HA 0.001 nan 4.420 nan 0.000 0.268 7 P C 0.512 177.928 177.300 0.193 0.000 1.208 7 P CA -0.046 63.136 63.100 0.137 0.000 0.777 7 P CB 0.588 32.365 31.700 0.128 0.000 0.875 8 K N 1.817 122.295 120.400 0.130 0.000 2.103 8 K HA -0.202 4.118 4.320 -0.000 0.000 0.207 8 K C 0.928 177.602 176.600 0.123 0.000 1.048 8 K CA 1.959 58.317 56.287 0.118 0.000 0.930 8 K CB -0.231 32.312 32.500 0.072 0.000 0.716 8 K HN 0.539 nan 8.250 nan 0.000 0.444 9 D N -0.634 119.835 120.400 0.114 0.000 2.340 9 D HA -0.096 4.544 4.640 -0.000 0.000 0.220 9 D C 0.255 176.599 176.300 0.074 0.000 1.039 9 D CA -0.290 53.759 54.000 0.080 0.000 0.866 9 D CB -0.571 40.263 40.800 0.057 0.000 0.913 9 D HN 0.084 nan 8.370 nan 0.000 0.523 10 F N 1.244 121.163 119.950 -0.051 0.000 2.529 10 F HA 0.233 4.760 4.527 -0.000 0.000 0.365 10 F C 0.427 176.038 175.800 -0.315 0.000 1.102 10 F CA -0.390 57.495 58.000 -0.192 0.000 1.271 10 F CB 0.481 39.337 39.000 -0.241 0.000 1.120 10 F HN -0.212 nan 8.300 nan 0.000 0.579 11 I N 6.921 126.959 120.570 -0.886 0.000 2.304 11 I HA 0.143 4.313 4.170 -0.000 0.000 0.291 11 I C -0.945 174.758 176.117 -0.690 0.000 1.018 11 I CA -0.311 60.648 61.300 -0.568 0.000 1.260 11 I CB 0.446 38.251 38.000 -0.327 0.000 1.390 11 I HN 0.371 nan 8.210 nan 0.000 0.475 12 F N 4.427 124.248 119.950 -0.216 0.000 2.427 12 F HA 0.703 5.230 4.527 -0.000 0.000 0.346 12 F C 0.748 176.427 175.800 -0.201 0.000 1.120 12 F CA -0.398 57.527 58.000 -0.125 0.000 1.033 12 F CB 1.845 40.734 39.000 -0.183 0.000 1.126 12 F HN 0.428 nan 8.300 nan 0.000 0.462 13 G N 0.704 109.500 108.800 -0.007 0.000 2.921 13 G HA2 0.623 4.583 3.960 -0.000 0.000 0.291 13 G HA3 0.623 4.583 3.960 -0.000 0.000 0.291 13 G C -1.542 173.550 174.900 0.320 0.000 1.370 13 G CA -0.736 44.303 45.100 -0.102 0.000 0.847 13 G HN 0.578 nan 8.290 nan 0.000 0.532 14 T N -1.799 113.020 114.554 0.442 0.000 2.868 14 T HA 0.740 5.090 4.350 -0.000 0.000 0.306 14 T C -1.162 173.825 174.700 0.479 0.000 1.224 14 T CA 0.355 62.741 62.100 0.477 0.000 1.012 14 T CB 1.549 70.648 68.868 0.384 0.000 1.221 14 T HN 1.658 nan 8.240 nan 0.000 0.499 15 A N 1.610 124.634 122.820 0.340 0.000 2.454 15 A HA 0.956 5.276 4.320 -0.000 0.000 0.302 15 A C -0.081 177.472 177.584 -0.051 0.000 1.079 15 A CA -0.416 51.742 52.037 0.202 0.000 0.731 15 A CB 1.691 20.907 19.000 0.359 0.000 1.299 15 A HN 1.231 nan 8.150 nan 0.000 0.413 16 T N -2.045 112.502 114.554 -0.011 0.000 2.778 16 T HA 0.898 5.248 4.350 -0.000 0.000 0.293 16 T C -0.414 174.364 174.700 0.129 0.000 1.144 16 T CA -0.154 61.882 62.100 -0.107 0.000 1.010 16 T CB 1.500 70.390 68.868 0.037 0.000 1.325 16 T HN 2.219 nan 8.240 nan 0.000 0.515 17 A N -0.330 122.531 122.820 0.068 0.000 2.454 17 A HA 0.902 5.222 4.320 -0.000 0.000 0.302 17 A C 1.227 178.813 177.584 0.004 0.000 1.079 17 A CA -0.407 51.540 52.037 -0.151 0.000 0.731 17 A CB 1.084 19.623 19.000 -0.769 0.000 1.299 17 A HN 1.543 nan 8.150 nan 0.000 0.413 18 A N 0.455 123.348 122.820 0.122 0.000 1.865 18 A HA -0.130 4.190 4.320 -0.000 0.000 0.217 18 A C 1.850 179.524 177.584 0.151 0.000 1.191 18 A CA 2.295 54.478 52.037 0.245 0.000 0.623 18 A CB -1.086 18.144 19.000 0.383 0.000 0.826 18 A HN 1.351 nan 8.150 nan 0.000 0.444 19 Y N 0.682 121.008 120.300 0.043 0.000 2.333 19 Y HA -0.187 4.363 4.550 -0.000 0.000 0.290 19 Y C 2.473 178.240 175.900 -0.222 0.000 1.144 19 Y CA 2.093 60.165 58.100 -0.047 0.000 1.228 19 Y CB -0.189 38.279 38.460 0.014 0.000 0.985 19 Y HN 0.472 nan 8.280 nan 0.000 0.542 20 Q N -0.538 119.112 119.800 -0.250 0.000 2.311 20 Q HA -0.024 4.316 4.340 -0.000 0.000 0.203 20 Q C 1.873 177.794 176.000 -0.132 0.000 0.954 20 Q CA 1.671 57.298 55.803 -0.293 0.000 0.885 20 Q CB 0.122 28.672 28.738 -0.313 0.000 0.963 20 Q HN 0.765 nan 8.270 nan 0.000 0.471 21 I N -4.387 116.134 120.570 -0.082 0.000 4.433 21 I HA 0.157 4.327 4.170 -0.000 0.000 0.322 21 I C 1.487 177.640 176.117 0.060 0.000 1.284 21 I CA -0.001 61.298 61.300 -0.001 0.000 1.269 21 I CB 0.204 38.186 38.000 -0.029 0.000 1.219 21 I HN -0.130 nan 8.210 nan 0.000 0.436 22 E N 2.455 122.688 120.200 0.056 0.000 2.072 22 E HA 0.126 4.476 4.350 -0.000 0.000 0.191 22 E C 1.596 178.195 176.600 -0.003 0.000 0.985 22 E CA 0.992 57.463 56.400 0.117 0.000 0.801 22 E CB -0.224 29.553 29.700 0.129 0.000 0.750 22 E HN 0.665 nan 8.360 nan 0.000 0.452 23 G N 0.903 109.641 108.800 -0.104 0.000 2.564 23 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.273 23 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.273 23 G C 0.515 175.332 174.900 -0.139 0.000 1.242 23 G CA 0.475 45.514 45.100 -0.101 0.000 0.951 23 G HN 0.997 nan 8.290 nan 0.000 0.564 24 A N -2.274 120.474 122.820 -0.121 0.000 2.665 24 A HA -0.061 4.259 4.320 -0.000 0.000 0.301 24 A C 1.208 178.637 177.584 -0.259 0.000 1.509 24 A CA 2.338 54.210 52.037 -0.275 0.000 0.789 24 A CB -2.039 16.489 19.000 -0.787 0.000 1.024 24 A HN 2.563 nan 8.150 nan 0.000 0.460 25 Y N -0.401 119.788 120.300 -0.186 0.000 2.403 25 Y HA -0.001 4.549 4.550 -0.000 0.000 0.291 25 Y C 1.393 177.236 175.900 -0.095 0.000 1.143 25 Y CA 1.646 59.677 58.100 -0.114 0.000 1.257 25 Y CB -0.177 38.267 38.460 -0.028 0.000 0.984 25 Y HN 0.647 nan 8.280 nan 0.000 0.550 26 K N -0.243 119.733 120.400 -0.706 0.000 2.501 26 K HA 0.289 4.609 4.320 -0.000 0.000 0.204 26 K C -0.427 175.970 176.600 -0.339 0.000 1.067 26 K CA -0.292 55.655 56.287 -0.566 0.000 1.060 26 K CB 0.283 32.334 32.500 -0.748 0.000 0.873 26 K HN 0.208 nan 8.250 nan 0.000 0.540 27 E N 1.911 121.917 120.200 -0.323 0.000 2.392 27 E HA 0.005 4.355 4.350 -0.000 0.000 0.259 27 E C -0.557 175.931 176.600 -0.186 0.000 1.108 27 E CA -0.310 55.955 56.400 -0.225 0.000 0.916 27 E CB 0.398 29.966 29.700 -0.220 0.000 0.989 27 E HN 0.143 nan 8.360 nan 0.000 0.432 28 D N 2.170 122.526 120.400 -0.072 0.000 2.751 28 D HA -0.196 4.444 4.640 -0.000 0.000 0.233 28 D C -0.441 175.843 176.300 -0.027 0.000 1.149 28 D CA 1.336 55.328 54.000 -0.013 0.000 0.682 28 D CB -1.158 39.678 40.800 0.061 0.000 1.068 28 D HN 0.635 nan 8.370 nan 0.000 0.429 29 E N -2.140 118.029 120.200 -0.053 0.000 2.883 29 E HA -0.284 4.066 4.350 -0.000 0.000 0.271 29 E C 0.456 177.027 176.600 -0.048 0.000 1.049 29 E CA 1.387 57.758 56.400 -0.048 0.000 0.817 29 E CB -1.010 28.675 29.700 -0.025 0.000 1.407 29 E HN 0.662 nan 8.360 nan 0.000 0.434 30 K N 0.654 121.010 120.400 -0.072 0.000 2.489 30 K HA 0.222 4.542 4.320 -0.000 0.000 0.278 30 K C 0.767 177.340 176.600 -0.045 0.000 1.000 30 K CA 0.702 56.961 56.287 -0.047 0.000 1.012 30 K CB 0.376 32.821 32.500 -0.091 0.000 0.903 30 K HN 0.192 nan 8.250 nan 0.000 0.485 31 G N 2.751 111.546 108.800 -0.009 0.000 2.537 31 G HA2 0.040 4.000 3.960 -0.000 0.000 0.273 31 G HA3 0.040 4.000 3.960 -0.000 0.000 0.273 31 G C -0.845 174.055 174.900 -0.000 0.000 1.189 31 G CA -0.538 44.548 45.100 -0.022 0.000 0.881 31 G HN 0.812 nan 8.290 nan 0.000 0.535 32 E N -0.380 119.814 120.200 -0.010 0.000 2.384 32 E HA 0.268 4.618 4.350 -0.000 0.000 0.266 32 E C 0.695 177.312 176.600 0.029 0.000 1.012 32 E CA -0.216 56.197 56.400 0.023 0.000 0.901 32 E CB 0.445 30.144 29.700 -0.002 0.000 0.967 32 E HN 0.483 nan 8.360 nan 0.000 0.435 33 S N 3.518 119.271 115.700 0.089 0.000 2.745 33 S HA 0.210 4.680 4.470 -0.000 0.000 0.292 33 S C 1.431 176.067 174.600 0.060 0.000 1.133 33 S CA -0.493 57.766 58.200 0.097 0.000 0.998 33 S CB 0.766 64.090 63.200 0.206 0.000 1.087 33 S HN 0.668 nan 8.310 nan 0.000 0.551 34 I N -2.729 117.870 120.570 0.048 0.000 2.454 34 I HA 0.026 4.196 4.170 -0.000 0.000 0.254 34 I C 1.714 177.748 176.117 -0.138 0.000 1.156 34 I CA 0.915 62.181 61.300 -0.057 0.000 1.433 34 I CB -0.399 37.539 38.000 -0.102 0.000 1.082 34 I HN 0.632 nan 8.210 nan 0.000 0.432 35 W N 2.063 123.309 121.300 -0.090 0.000 2.453 35 W HA -0.062 4.598 4.660 -0.000 0.000 0.289 35 W C 2.320 178.737 176.519 -0.170 0.000 1.215 35 W CA 1.009 58.211 57.345 -0.239 0.000 1.297 35 W CB -0.116 28.902 29.460 -0.737 0.000 1.113 35 W HN 0.122 nan 8.180 nan 0.000 0.551 36 D N -0.066 120.402 120.400 0.113 0.000 2.123 36 D HA -0.198 4.442 4.640 -0.000 0.000 0.196 36 D C 2.016 178.284 176.300 -0.053 0.000 0.992 36 D CA 1.426 55.480 54.000 0.090 0.000 0.833 36 D CB -0.346 40.518 40.800 0.107 0.000 0.954 36 D HN 0.056 nan 8.370 nan 0.000 0.455 37 R N 0.252 120.750 120.500 -0.002 0.000 2.066 37 R HA -0.110 4.230 4.340 -0.000 0.000 0.232 37 R C 2.148 178.497 176.300 0.081 0.000 1.131 37 R CA 0.942 57.047 56.100 0.008 0.000 0.955 37 R CB -1.123 29.176 30.300 -0.002 0.000 0.851 37 R HN 0.109 nan 8.270 nan 0.000 0.432 38 F N 1.090 120.963 119.950 -0.129 0.000 2.102 38 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 38 F C 2.217 178.022 175.800 0.009 0.000 1.105 38 F CA 2.021 59.915 58.000 -0.176 0.000 1.239 38 F CB -0.585 38.102 39.000 -0.522 0.000 0.991 38 F HN 0.232 nan 8.300 nan 0.000 0.474 39 S N -1.870 113.973 115.700 0.238 0.000 2.522 39 S HA -0.122 4.348 4.470 -0.000 0.000 0.227 39 S C 1.544 176.287 174.600 0.240 0.000 0.986 39 S CA 0.799 59.169 58.200 0.283 0.000 0.929 39 S CB -1.085 62.418 63.200 0.505 0.000 0.769 39 S HN 0.619 nan 8.310 nan 0.000 0.529 40 H N 0.027 119.108 119.070 0.018 0.000 2.539 40 H HA 0.400 4.956 4.556 -0.000 0.000 0.269 40 H C -0.314 174.995 175.328 -0.031 0.000 0.980 40 H CA -0.153 55.895 56.048 -0.001 0.000 1.152 40 H CB 0.301 30.075 29.762 0.020 0.000 1.407 40 H HN 0.414 nan 8.280 nan 0.000 0.564 41 I N 2.591 123.171 120.570 0.017 0.000 2.339 41 I HA 0.214 4.384 4.170 -0.000 0.000 0.290 41 I C -2.257 173.793 176.117 -0.111 0.000 0.994 41 I CA -2.294 58.971 61.300 -0.057 0.000 1.191 41 I CB 1.759 39.704 38.000 -0.091 0.000 1.343 41 I HN -0.181 nan 8.210 nan 0.000 0.458 42 P HA 0.120 nan 4.420 nan 0.000 0.266 42 P C 0.817 178.051 177.300 -0.109 0.000 1.195 42 P CA 0.498 63.549 63.100 -0.081 0.000 0.768 42 P CB 0.686 32.353 31.700 -0.055 0.000 0.838 43 G N 2.236 110.972 108.800 -0.107 0.000 2.194 43 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.236 43 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.236 43 G C 1.052 175.860 174.900 -0.153 0.000 0.987 43 G CA 0.004 45.040 45.100 -0.107 0.000 0.635 43 G HN 0.496 nan 8.290 nan 0.000 0.520 44 N N -0.456 118.087 118.700 -0.262 0.000 2.439 44 N HA 0.242 4.982 4.740 -0.000 0.000 0.176 44 N C 0.589 175.988 175.510 -0.185 0.000 1.029 44 N CA 1.234 54.008 53.050 -0.460 0.000 0.886 44 N CB 0.613 38.340 38.487 -1.266 0.000 1.057 44 N HN 0.397 nan 8.380 nan 0.000 0.437 45 V N 1.003 120.878 119.914 -0.065 0.000 2.604 45 V HA 0.603 4.723 4.120 -0.000 0.000 0.305 45 V C -0.123 175.980 176.094 0.016 0.000 1.043 45 V CA -1.669 60.691 62.300 0.099 0.000 0.888 45 V CB 1.566 33.563 31.823 0.289 0.000 0.995 45 V HN 0.178 nan 8.190 nan 0.000 0.429 46 A N 4.648 127.463 122.820 -0.007 0.000 2.584 46 A HA 0.296 4.616 4.320 -0.000 0.000 0.239 46 A C 1.118 178.548 177.584 -0.255 0.000 1.043 46 A CA 0.262 52.241 52.037 -0.097 0.000 0.756 46 A CB -0.240 18.710 19.000 -0.082 0.000 0.963 46 A HN 0.995 nan 8.150 nan 0.000 0.511 47 K N 2.200 122.445 120.400 -0.258 0.000 3.130 47 K HA -0.229 4.091 4.320 -0.000 0.000 0.282 47 K C 0.352 176.815 176.600 -0.228 0.000 1.145 47 K CA 1.094 57.176 56.287 -0.342 0.000 0.831 47 K CB -1.915 30.163 32.500 -0.704 0.000 1.226 47 K HN 1.191 nan 8.250 nan 0.000 0.478 48 M N -1.622 117.918 119.600 -0.101 0.000 2.576 48 M HA -0.244 4.236 4.480 -0.000 0.000 0.200 48 M C 0.143 176.526 176.300 0.138 0.000 0.487 48 M CA 1.304 56.606 55.300 0.003 0.000 0.553 48 M CB -2.351 30.242 32.600 -0.012 0.000 2.042 48 M HN 0.338 nan 8.290 nan 0.000 0.758 49 H N 0.860 120.019 119.070 0.148 0.000 2.690 49 H HA 0.358 4.914 4.556 -0.000 0.000 0.365 49 H C 0.718 176.236 175.328 0.318 0.000 1.142 49 H CA 0.177 56.378 56.048 0.254 0.000 1.417 49 H CB 0.727 30.666 29.762 0.295 0.000 1.446 49 H HN 0.559 nan 8.280 nan 0.000 0.599 50 N N -0.705 118.185 118.700 0.316 0.000 2.853 50 N HA 0.226 4.966 4.740 -0.000 0.000 0.258 50 N C -0.086 175.151 175.510 -0.456 0.000 1.444 50 N CA -0.807 52.230 53.050 -0.021 0.000 0.837 50 N CB 0.844 39.344 38.487 0.022 0.000 1.489 50 N HN 0.532 nan 8.380 nan 0.000 0.529 51 G N -1.222 107.132 108.800 -0.743 0.000 3.609 51 G HA2 0.096 4.056 3.960 -0.000 0.000 0.280 51 G HA3 0.096 4.056 3.960 -0.000 0.000 0.280 51 G C -0.282 174.279 174.900 -0.564 0.000 1.155 51 G CA -0.276 44.227 45.100 -0.995 0.000 0.876 51 G HN 0.558 nan 8.290 nan 0.000 0.535 52 D N 0.754 120.928 120.400 -0.377 0.000 2.149 52 D HA -0.095 4.545 4.640 -0.000 0.000 0.198 52 D C 2.120 178.378 176.300 -0.069 0.000 0.990 52 D CA 0.994 54.783 54.000 -0.352 0.000 0.839 52 D CB 0.325 40.876 40.800 -0.415 0.000 0.948 52 D HN 0.493 nan 8.370 nan 0.000 0.460 53 I N -0.952 119.554 120.570 -0.107 0.000 3.812 53 I HA 0.211 4.381 4.170 -0.000 0.000 0.292 53 I C 1.474 177.551 176.117 -0.067 0.000 1.206 53 I CA 0.397 61.669 61.300 -0.047 0.000 1.370 53 I CB 0.034 38.011 38.000 -0.039 0.000 1.328 53 I HN -0.041 nan 8.210 nan 0.000 0.453 54 A N 0.675 123.430 122.820 -0.108 0.000 5.483 54 A HA -0.364 3.956 4.320 -0.000 0.000 0.309 54 A C 1.305 178.914 177.584 0.043 0.000 1.898 54 A CA 1.659 53.684 52.037 -0.020 0.000 0.716 54 A CB -1.949 17.012 19.000 -0.066 0.000 1.309 54 A HN 0.462 nan 8.150 nan 0.000 0.380 55 C N -0.125 119.242 119.300 0.112 0.000 2.673 55 C HA 0.457 4.917 4.460 -0.000 0.000 0.274 55 C C 1.045 176.103 174.990 0.112 0.000 1.276 55 C CA 1.012 60.104 59.018 0.123 0.000 1.701 55 C CB -1.384 26.416 27.740 0.100 0.000 1.836 55 C HN 1.033 nan 8.230 nan 0.000 0.596 56 D N 0.023 120.485 120.400 0.103 0.000 2.811 56 D HA -0.265 4.375 4.640 -0.000 0.000 0.231 56 D C 0.732 177.131 176.300 0.166 0.000 1.157 56 D CA 1.119 55.197 54.000 0.131 0.000 0.716 56 D CB -1.416 39.470 40.800 0.143 0.000 1.077 56 D HN 0.759 nan 8.370 nan 0.000 0.428 57 H N -1.515 117.608 119.070 0.089 0.000 2.457 57 H HA -0.091 4.465 4.556 -0.000 0.000 0.294 57 H C 1.773 177.224 175.328 0.205 0.000 1.064 57 H CA 2.031 58.169 56.048 0.151 0.000 1.330 57 H CB -0.224 29.641 29.762 0.171 0.000 1.395 57 H HN 0.526 nan 8.280 nan 0.000 0.541 58 Y N 0.038 120.257 120.300 -0.135 0.000 2.207 58 Y HA -0.271 4.279 4.550 -0.000 0.000 0.287 58 Y C 1.800 177.562 175.900 -0.231 0.000 1.156 58 Y CA 2.301 60.127 58.100 -0.457 0.000 1.182 58 Y CB -0.088 37.916 38.460 -0.760 0.000 0.979 58 Y HN 0.486 nan 8.280 nan 0.000 0.521 59 H N -1.752 117.387 119.070 0.115 0.000 2.520 59 H HA 0.211 4.767 4.556 -0.000 0.000 0.279 59 H C 1.268 176.580 175.328 -0.026 0.000 0.990 59 H CA 0.518 56.596 56.048 0.050 0.000 1.288 59 H CB 0.258 30.055 29.762 0.058 0.000 1.446 59 H HN 0.114 nan 8.280 nan 0.000 0.538 60 R N 0.859 121.401 120.500 0.071 0.000 2.546 60 R HA 0.047 4.387 4.340 -0.000 0.000 0.320 60 R C 0.621 176.851 176.300 -0.117 0.000 1.021 60 R CA -0.151 55.932 56.100 -0.029 0.000 1.088 60 R CB 0.110 30.433 30.300 0.037 0.000 1.278 60 R HN 0.490 nan 8.270 nan 0.000 0.557 61 Y N 0.335 120.480 120.300 -0.258 0.000 2.256 61 Y HA -0.079 4.471 4.550 -0.000 0.000 0.288 61 Y C 1.508 177.314 175.900 -0.157 0.000 1.155 61 Y CA 0.868 58.735 58.100 -0.388 0.000 1.203 61 Y CB -0.209 37.895 38.460 -0.595 0.000 0.980 61 Y HN -0.196 nan 8.280 nan 0.000 0.530 62 K N 0.572 120.492 120.400 -0.799 0.000 2.063 62 K HA -0.233 4.087 4.320 -0.000 0.000 0.208 62 K C 2.163 178.642 176.600 -0.201 0.000 1.048 62 K CA 1.770 57.772 56.287 -0.476 0.000 0.928 62 K CB -0.242 31.956 32.500 -0.502 0.000 0.713 62 K HN 0.591 nan 8.250 nan 0.000 0.442 63 E N 1.140 121.246 120.200 -0.156 0.000 2.051 63 E HA -0.220 4.130 4.350 -0.000 0.000 0.192 63 E C 1.324 177.931 176.600 0.013 0.000 0.991 63 E CA 1.490 57.853 56.400 -0.062 0.000 0.799 63 E CB 0.120 29.790 29.700 -0.049 0.000 0.748 63 E HN 0.198 nan 8.360 nan 0.000 0.449 64 D N 0.153 120.598 120.400 0.075 0.000 2.117 64 D HA -0.141 4.499 4.640 -0.000 0.000 0.197 64 D C 2.093 178.472 176.300 0.133 0.000 0.987 64 D CA 0.950 55.090 54.000 0.234 0.000 0.829 64 D CB -0.214 40.842 40.800 0.426 0.000 0.961 64 D HN 0.122 nan 8.370 nan 0.000 0.460 65 V N 1.282 121.201 119.914 0.007 0.000 2.343 65 V HA -0.219 3.901 4.120 -0.000 0.000 0.247 65 V C 2.485 178.536 176.094 -0.071 0.000 1.051 65 V CA 1.380 63.624 62.300 -0.094 0.000 1.036 65 V CB -0.391 31.390 31.823 -0.071 0.000 0.654 65 V HN 0.146 nan 8.190 nan 0.000 0.451 66 Q N -0.448 119.329 119.800 -0.037 0.000 2.170 66 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 66 Q C 2.255 178.256 176.000 0.002 0.000 0.976 66 Q CA 1.487 57.274 55.803 -0.026 0.000 0.858 66 Q CB -0.459 28.261 28.738 -0.029 0.000 0.907 66 Q HN 0.555 nan 8.270 nan 0.000 0.433 67 L N -0.060 121.197 121.223 0.056 0.000 2.017 67 L HA -0.196 4.144 4.340 -0.000 0.000 0.208 67 L C 2.383 179.305 176.870 0.087 0.000 1.073 67 L CA 0.860 55.772 54.840 0.121 0.000 0.745 67 L CB -0.482 41.740 42.059 0.272 0.000 0.894 67 L HN 0.204 nan 8.230 nan 0.000 0.432 68 L N -0.221 120.981 121.223 -0.036 0.000 2.042 68 L HA -0.286 4.054 4.340 -0.000 0.000 0.210 68 L C 2.681 179.486 176.870 -0.109 0.000 1.076 68 L CA 1.526 56.242 54.840 -0.208 0.000 0.749 68 L CB -0.554 41.243 42.059 -0.436 0.000 0.893 68 L HN 0.261 nan 8.230 nan 0.000 0.432 69 K N 0.202 120.553 120.400 -0.082 0.000 2.057 69 K HA -0.192 4.128 4.320 -0.000 0.000 0.207 69 K C 2.375 178.951 176.600 -0.039 0.000 1.049 69 K CA 1.692 57.944 56.287 -0.059 0.000 0.931 69 K CB -0.066 32.405 32.500 -0.048 0.000 0.714 69 K HN 0.358 nan 8.250 nan 0.000 0.440 70 S N 0.599 116.288 115.700 -0.019 0.000 2.419 70 S HA -0.111 4.359 4.470 -0.000 0.000 0.233 70 S C 1.837 176.435 174.600 -0.004 0.000 1.016 70 S CA 0.915 59.114 58.200 -0.001 0.000 0.974 70 S CB -0.361 62.851 63.200 0.020 0.000 0.786 70 S HN 0.346 nan 8.310 nan 0.000 0.492 71 L N 0.905 122.118 121.223 -0.018 0.000 2.558 71 L HA 0.289 4.629 4.340 -0.000 0.000 0.225 71 L C 1.843 178.656 176.870 -0.095 0.000 1.128 71 L CA 0.361 55.179 54.840 -0.037 0.000 0.868 71 L CB -0.686 41.371 42.059 -0.003 0.000 1.006 71 L HN 0.600 nan 8.230 nan 0.000 0.454 72 G N 1.122 109.868 108.800 -0.089 0.000 2.160 72 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.251 72 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.251 72 G C 0.223 175.039 174.900 -0.141 0.000 1.008 72 G CA -0.170 44.863 45.100 -0.112 0.000 0.724 72 G HN 0.297 nan 8.290 nan 0.000 0.514 73 I N 0.529 121.022 120.570 -0.128 0.000 2.533 73 I HA 0.144 4.314 4.170 -0.000 0.000 0.284 73 I C 1.728 177.806 176.117 -0.066 0.000 1.109 73 I CA 0.659 61.892 61.300 -0.111 0.000 1.412 73 I CB 1.012 38.967 38.000 -0.075 0.000 1.396 73 I HN 0.395 nan 8.210 nan 0.000 0.543 74 K N 3.238 123.614 120.400 -0.040 0.000 2.323 74 K HA 0.149 4.469 4.320 -0.000 0.000 0.197 74 K C 0.592 177.196 176.600 0.007 0.000 1.043 74 K CA 0.123 56.399 56.287 -0.018 0.000 0.997 74 K CB 0.503 32.997 32.500 -0.011 0.000 0.807 74 K HN 0.435 nan 8.250 nan 0.000 0.497 75 S N -0.149 115.567 115.700 0.027 0.000 2.548 75 S HA 0.371 4.841 4.470 -0.000 0.000 0.276 75 S C -2.259 172.495 174.600 0.257 0.000 1.129 75 S CA -0.780 57.480 58.200 0.100 0.000 0.931 75 S CB 1.052 64.268 63.200 0.026 0.000 1.068 75 S HN 0.318 nan 8.310 nan 0.000 0.480 76 Y N 4.452 124.847 120.300 0.159 0.000 2.338 76 Y HA 0.571 5.121 4.550 -0.000 0.000 0.333 76 Y C -0.490 175.560 175.900 0.250 0.000 0.968 76 Y CA -0.854 57.355 58.100 0.182 0.000 1.123 76 Y CB 1.021 39.509 38.460 0.046 0.000 1.165 76 Y HN 0.766 nan 8.280 nan 0.000 0.452 77 R N 7.347 127.736 120.500 -0.185 0.000 2.229 77 R HA 0.560 4.900 4.340 -0.000 0.000 0.328 77 R C -1.700 174.272 176.300 -0.546 0.000 1.009 77 R CA -0.255 55.596 56.100 -0.415 0.000 0.864 77 R CB 0.325 30.316 30.300 -0.514 0.000 1.085 77 R HN 0.620 nan 8.270 nan 0.000 0.453 78 F N 0.718 120.326 119.950 -0.570 0.000 2.664 78 F HA 0.619 5.146 4.527 -0.000 0.000 0.317 78 F C -1.106 174.610 175.800 -0.140 0.000 1.108 78 F CA -1.153 56.614 58.000 -0.389 0.000 0.957 78 F CB 1.250 40.012 39.000 -0.397 0.000 1.365 78 F HN 0.449 nan 8.300 nan 0.000 0.475 79 S N 0.911 116.685 115.700 0.123 0.000 2.621 79 S HA 0.792 5.262 4.470 -0.000 0.000 0.302 79 S C -0.989 173.732 174.600 0.201 0.000 1.093 79 S CA -0.735 57.504 58.200 0.065 0.000 1.017 79 S CB 1.506 64.790 63.200 0.140 0.000 1.077 79 S HN 0.726 nan 8.310 nan 0.000 0.517 80 I N 1.781 122.381 120.570 0.049 0.000 2.336 80 I HA 0.451 4.621 4.170 -0.000 0.000 0.292 80 I C 0.339 176.607 176.117 0.251 0.000 0.991 80 I CA -0.886 60.328 61.300 -0.143 0.000 1.227 80 I CB 1.618 39.407 38.000 -0.352 0.000 1.366 80 I HN 0.906 nan 8.210 nan 0.000 0.466 81 A N 6.907 129.965 122.820 0.397 0.000 2.376 81 A HA 0.022 4.342 4.320 -0.000 0.000 0.298 81 A C 0.747 178.622 177.584 0.485 0.000 1.271 81 A CA -0.382 51.940 52.037 0.475 0.000 0.926 81 A CB -0.155 19.135 19.000 0.484 0.000 1.141 81 A HN 0.964 nan 8.150 nan 0.000 0.539 82 W N 5.604 127.012 121.300 0.180 0.000 2.290 82 W HA -0.157 4.503 4.660 -0.000 0.000 0.318 82 W C -1.386 175.142 176.519 0.015 0.000 1.248 82 W CA 2.626 59.857 57.345 -0.190 0.000 1.263 82 W CB -1.309 27.928 29.460 -0.372 0.000 1.147 82 W HN 0.588 nan 8.180 nan 0.000 0.494 83 P HA -0.101 nan 4.420 nan 0.000 0.230 83 P C 1.439 178.849 177.300 0.184 0.000 1.158 83 P CA 1.566 64.760 63.100 0.156 0.000 0.769 83 P CB -0.331 31.421 31.700 0.088 0.000 0.807 84 R N -0.666 119.994 120.500 0.267 0.000 2.148 84 R HA 0.034 4.374 4.340 -0.000 0.000 0.223 84 R C 1.855 178.303 176.300 0.247 0.000 1.088 84 R CA 0.868 57.121 56.100 0.254 0.000 0.985 84 R CB -0.285 30.251 30.300 0.393 0.000 0.880 84 R HN 0.218 nan 8.270 nan 0.000 0.451 85 I N -0.933 119.810 120.570 0.287 0.000 2.628 85 I HA 0.012 4.182 4.170 -0.000 0.000 0.255 85 I C 0.403 176.443 176.117 -0.128 0.000 1.119 85 I CA 0.988 62.365 61.300 0.130 0.000 1.448 85 I CB -0.184 37.968 38.000 0.252 0.000 1.133 85 I HN -0.092 nan 8.210 nan 0.000 0.438 86 F N 1.780 121.871 119.950 0.234 0.000 2.552 86 F HA 0.368 4.895 4.527 -0.000 0.000 0.369 86 F C -1.791 174.014 175.800 0.008 0.000 1.112 86 F CA -1.572 56.510 58.000 0.136 0.000 1.129 86 F CB 1.054 40.205 39.000 0.250 0.000 1.360 86 F HN -0.189 nan 8.300 nan 0.000 0.473 87 P HA -0.142 nan 4.420 nan 0.000 0.219 87 P C 0.759 178.015 177.300 -0.072 0.000 1.146 87 P CA 1.456 64.560 63.100 0.006 0.000 0.808 87 P CB 0.211 31.900 31.700 -0.017 0.000 0.779 88 K N -2.104 118.226 120.400 -0.117 0.000 2.372 88 K HA 0.310 4.630 4.320 -0.000 0.000 0.200 88 K C 1.204 177.610 176.600 -0.323 0.000 1.022 88 K CA 0.604 56.741 56.287 -0.250 0.000 1.125 88 K CB 0.207 32.488 32.500 -0.365 0.000 0.855 88 K HN 0.098 nan 8.250 nan 0.000 0.524 89 G N 1.834 110.494 108.800 -0.233 0.000 2.336 89 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.233 89 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.233 89 G C 0.048 174.904 174.900 -0.073 0.000 1.053 89 G CA 0.428 45.344 45.100 -0.307 0.000 0.625 89 G HN 0.362 nan 8.290 nan 0.000 0.511 90 F N -2.832 116.917 119.950 -0.335 0.000 2.779 90 F HA 0.725 5.252 4.527 -0.000 0.000 0.316 90 F C 0.982 176.746 175.800 -0.059 0.000 1.164 90 F CA 0.130 57.842 58.000 -0.482 0.000 0.924 90 F CB 0.823 39.277 39.000 -0.910 0.000 1.348 90 F HN 1.728 nan 8.300 nan 0.000 0.467 91 G N 0.650 109.533 108.800 0.138 0.000 2.669 91 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.250 91 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.250 91 G C -0.452 174.593 174.900 0.241 0.000 1.247 91 G CA 0.032 45.201 45.100 0.115 0.000 0.958 91 G HN 1.181 nan 8.290 nan 0.000 0.559 92 E N 0.972 121.227 120.200 0.092 0.000 2.415 92 E HA 0.343 4.693 4.350 -0.000 0.000 0.260 92 E C 0.316 176.938 176.600 0.037 0.000 1.016 92 E CA -0.265 56.173 56.400 0.063 0.000 0.924 92 E CB -0.018 29.683 29.700 0.001 0.000 0.961 92 E HN 0.364 nan 8.360 nan 0.000 0.459 93 I N 4.676 125.217 120.570 -0.048 0.000 2.441 93 I HA 0.020 4.190 4.170 -0.000 0.000 0.287 93 I C 0.566 176.601 176.117 -0.137 0.000 1.049 93 I CA -0.331 60.814 61.300 -0.258 0.000 1.381 93 I CB 0.763 38.612 38.000 -0.252 0.000 1.409 93 I HN 0.463 nan 8.210 nan 0.000 0.523 94 N N 6.207 124.824 118.700 -0.139 0.000 2.469 94 N HA 0.059 4.799 4.740 -0.000 0.000 0.239 94 N C 0.765 176.277 175.510 0.004 0.000 1.053 94 N CA -0.133 52.896 53.050 -0.035 0.000 0.937 94 N CB 1.003 39.491 38.487 0.001 0.000 1.163 94 N HN 0.490 nan 8.380 nan 0.000 0.509 95 Q N 2.771 122.579 119.800 0.014 0.000 2.226 95 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 95 Q C 1.002 177.055 176.000 0.088 0.000 0.975 95 Q CA 1.234 57.063 55.803 0.043 0.000 0.866 95 Q CB 0.155 28.912 28.738 0.031 0.000 0.915 95 Q HN 0.617 nan 8.270 nan 0.000 0.440 96 K N -0.338 120.116 120.400 0.090 0.000 2.097 96 K HA -0.077 4.243 4.320 -0.000 0.000 0.205 96 K C 2.100 178.814 176.600 0.190 0.000 1.050 96 K CA 1.103 57.465 56.287 0.124 0.000 0.938 96 K CB -0.246 32.318 32.500 0.106 0.000 0.718 96 K HN 0.261 nan 8.250 nan 0.000 0.442 97 G N 1.514 110.435 108.800 0.202 0.000 2.404 97 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.215 97 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.215 97 G C 1.511 176.667 174.900 0.427 0.000 1.174 97 G CA 0.580 45.867 45.100 0.313 0.000 0.780 97 G HN 0.117 nan 8.290 nan 0.000 0.537 98 I N 0.248 121.019 120.570 0.336 0.000 2.208 98 I HA -0.215 3.955 4.170 -0.000 0.000 0.245 98 I C 2.852 179.199 176.117 0.385 0.000 1.097 98 I CA 1.470 63.014 61.300 0.408 0.000 1.363 98 I CB -0.139 37.986 38.000 0.207 0.000 1.051 98 I HN 0.191 nan 8.210 nan 0.000 0.413 99 Q N 0.687 120.627 119.800 0.235 0.000 2.124 99 Q HA -0.248 4.092 4.340 -0.000 0.000 0.202 99 Q C 2.021 178.061 176.000 0.066 0.000 0.977 99 Q CA 1.828 57.723 55.803 0.153 0.000 0.850 99 Q CB -0.447 28.357 28.738 0.110 0.000 0.901 99 Q HN 0.488 nan 8.270 nan 0.000 0.429 100 F N -0.427 119.469 119.950 -0.091 0.000 2.069 100 F HA -0.249 4.278 4.527 -0.000 0.000 0.298 100 F C 1.391 176.917 175.800 -0.457 0.000 1.113 100 F CA 1.667 59.438 58.000 -0.382 0.000 1.214 100 F CB -0.635 38.065 39.000 -0.500 0.000 0.978 100 F HN 0.149 nan 8.300 nan 0.000 0.474 101 Y N 0.269 120.413 120.300 -0.261 0.000 2.293 101 Y HA -0.097 4.453 4.550 -0.000 0.000 0.291 101 Y C 2.748 178.341 175.900 -0.511 0.000 1.137 101 Y CA 1.597 59.422 58.100 -0.458 0.000 1.202 101 Y CB -0.884 37.510 38.460 -0.111 0.000 0.990 101 Y HN 0.069 nan 8.280 nan 0.000 0.537 102 R N 0.521 120.989 120.500 -0.053 0.000 2.081 102 R HA -0.171 4.169 4.340 -0.000 0.000 0.235 102 R C 1.489 177.710 176.300 -0.132 0.000 1.131 102 R CA 2.009 58.135 56.100 0.043 0.000 0.960 102 R CB -0.206 30.262 30.300 0.282 0.000 0.856 102 R HN 0.238 nan 8.270 nan 0.000 0.436 103 D N 0.620 120.874 120.400 -0.243 0.000 2.117 103 D HA -0.169 4.471 4.640 -0.000 0.000 0.197 103 D C 1.849 177.893 176.300 -0.426 0.000 0.987 103 D CA 0.855 54.689 54.000 -0.276 0.000 0.829 103 D CB -0.237 40.406 40.800 -0.261 0.000 0.961 103 D HN 0.178 nan 8.370 nan 0.000 0.460 104 L N 0.900 121.630 121.223 -0.823 0.000 1.994 104 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 104 L C 2.171 178.811 176.870 -0.383 0.000 1.071 104 L CA 1.387 55.754 54.840 -0.788 0.000 0.745 104 L CB -0.653 40.750 42.059 -1.094 0.000 0.892 104 L HN -0.035 nan 8.230 nan 0.000 0.431 105 I N -0.069 120.308 120.570 -0.321 0.000 2.163 105 I HA -0.322 3.848 4.170 -0.000 0.000 0.243 105 I C 2.042 178.106 176.117 -0.087 0.000 1.085 105 I CA 1.606 62.811 61.300 -0.158 0.000 1.347 105 I CB -0.570 37.310 38.000 -0.200 0.000 1.044 105 I HN 0.321 nan 8.210 nan 0.000 0.408 106 D N 0.184 120.536 120.400 -0.081 0.000 2.178 106 D HA -0.205 4.435 4.640 -0.000 0.000 0.201 106 D C 2.052 178.339 176.300 -0.022 0.000 0.980 106 D CA 1.070 55.054 54.000 -0.027 0.000 0.842 106 D CB -0.156 40.640 40.800 -0.007 0.000 0.948 106 D HN 0.309 nan 8.370 nan 0.000 0.472 107 E N 0.380 120.561 120.200 -0.032 0.000 2.107 107 E HA -0.053 4.297 4.350 -0.000 0.000 0.191 107 E C 2.198 178.784 176.600 -0.023 0.000 0.982 107 E CA 0.475 56.874 56.400 -0.001 0.000 0.809 107 E CB -0.202 29.547 29.700 0.081 0.000 0.756 107 E HN 0.211 nan 8.360 nan 0.000 0.459 108 L N -0.035 121.164 121.223 -0.040 0.000 2.017 108 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 108 L C 2.451 179.313 176.870 -0.013 0.000 1.073 108 L CA 1.158 55.981 54.840 -0.029 0.000 0.745 108 L CB -0.405 41.657 42.059 0.005 0.000 0.894 108 L HN 0.197 nan 8.230 nan 0.000 0.432 109 I N 0.291 120.858 120.570 -0.005 0.000 2.226 109 I HA -0.297 3.873 4.170 -0.000 0.000 0.245 109 I C 2.539 178.655 176.117 -0.001 0.000 1.100 109 I CA 1.540 62.841 61.300 0.003 0.000 1.374 109 I CB -0.277 37.729 38.000 0.011 0.000 1.057 109 I HN 0.321 nan 8.210 nan 0.000 0.413 110 K N 0.288 120.685 120.400 -0.005 0.000 2.362 110 K HA -0.081 4.239 4.320 -0.000 0.000 0.200 110 K C 1.162 177.755 176.600 -0.013 0.000 1.046 110 K CA 1.356 57.639 56.287 -0.006 0.000 0.952 110 K CB -0.239 32.258 32.500 -0.005 0.000 0.753 110 K HN 0.254 nan 8.250 nan 0.000 0.466 111 N N 1.439 120.127 118.700 -0.019 0.000 2.251 111 N HA 0.001 4.741 4.740 -0.000 0.000 0.217 111 N C -0.864 174.630 175.510 -0.026 0.000 1.124 111 N CA 0.338 53.372 53.050 -0.027 0.000 0.843 111 N CB 0.449 38.912 38.487 -0.039 0.000 1.024 111 N HN 0.212 nan 8.380 nan 0.000 0.501 112 D N 0.585 120.976 120.400 -0.016 0.000 2.870 112 D HA -0.175 4.465 4.640 -0.000 0.000 0.228 112 D C -0.247 176.046 176.300 -0.012 0.000 1.147 112 D CA 0.746 54.738 54.000 -0.012 0.000 0.757 112 D CB -1.465 39.327 40.800 -0.015 0.000 1.091 112 D HN 0.403 nan 8.370 nan 0.000 0.429 113 I N 0.807 121.373 120.570 -0.007 0.000 2.404 113 I HA 0.128 4.298 4.170 -0.000 0.000 0.293 113 I C 0.705 176.842 176.117 0.033 0.000 0.992 113 I CA -0.696 60.608 61.300 0.007 0.000 1.149 113 I CB 1.667 39.663 38.000 -0.007 0.000 1.315 113 I HN -0.265 nan 8.210 nan 0.000 0.446 114 E N 7.736 127.959 120.200 0.038 0.000 2.194 114 E HA 0.264 4.614 4.350 -0.000 0.000 0.284 114 E C -2.334 174.302 176.600 0.060 0.000 1.035 114 E CA -1.711 54.706 56.400 0.028 0.000 0.836 114 E CB 0.929 30.630 29.700 0.002 0.000 1.070 114 E HN 0.238 nan 8.360 nan 0.000 0.401 115 P HA 0.215 nan 4.420 nan 0.000 0.280 115 P C -1.231 175.967 177.300 -0.171 0.000 1.244 115 P CA -0.476 62.665 63.100 0.070 0.000 0.784 115 P CB 1.111 32.891 31.700 0.134 0.000 0.913 116 A N 4.679 127.335 122.820 -0.273 0.000 2.332 116 A HA 0.610 4.930 4.320 -0.000 0.000 0.300 116 A C -0.320 176.847 177.584 -0.695 0.000 1.153 116 A CA -0.783 50.975 52.037 -0.464 0.000 0.764 116 A CB 0.404 19.169 19.000 -0.392 0.000 1.174 116 A HN 0.458 nan 8.150 nan 0.000 0.467 117 I N 2.546 122.636 120.570 -0.800 0.000 2.321 117 I HA 0.237 4.407 4.170 -0.000 0.000 0.291 117 I C 0.058 175.953 176.117 -0.371 0.000 0.998 117 I CA -0.262 60.535 61.300 -0.837 0.000 1.227 117 I CB 1.900 39.352 38.000 -0.914 0.000 1.368 117 I HN 0.534 nan 8.210 nan 0.000 0.466 118 T N 6.967 121.344 114.554 -0.296 0.000 2.761 118 T HA 0.318 4.668 4.350 -0.000 0.000 0.296 118 T C 1.508 176.226 174.700 0.031 0.000 0.934 118 T CA -0.179 61.885 62.100 -0.060 0.000 1.091 118 T CB 1.093 69.972 68.868 0.017 0.000 0.896 118 T HN 0.391 nan 8.240 nan 0.000 0.515 119 I N 1.625 122.263 120.570 0.114 0.000 2.286 119 I HA 0.001 4.171 4.170 -0.000 0.000 0.245 119 I C 0.369 176.709 176.117 0.371 0.000 1.104 119 I CA 1.005 62.381 61.300 0.127 0.000 1.397 119 I CB 0.113 38.093 38.000 -0.033 0.000 1.072 119 I HN 0.542 nan 8.210 nan 0.000 0.417 120 Y N 0.820 121.253 120.300 0.221 0.000 2.326 120 Y HA 0.375 4.925 4.550 -0.000 0.000 0.329 120 Y C -0.350 175.737 175.900 0.311 0.000 0.973 120 Y CA -0.986 57.336 58.100 0.370 0.000 1.162 120 Y CB 0.558 39.208 38.460 0.316 0.000 1.147 120 Y HN 0.009 nan 8.280 nan 0.000 0.456 121 H N 7.299 126.211 119.070 -0.263 0.000 2.624 121 H HA 0.171 4.727 4.556 -0.000 0.000 0.233 121 H C -0.817 174.271 175.328 -0.401 0.000 1.376 121 H CA -0.253 55.571 56.048 -0.374 0.000 1.137 121 H CB -0.157 29.474 29.762 -0.219 0.000 1.867 121 H HN 0.964 nan 8.280 nan 0.000 0.547 122 W N 0.220 121.061 121.300 -0.765 0.000 1.619 122 W HA -0.202 4.458 4.660 -0.000 0.000 0.250 122 W C -0.022 176.561 176.519 0.107 0.000 1.014 122 W CA 0.721 57.874 57.345 -0.320 0.000 0.427 122 W CB -2.390 26.967 29.460 -0.171 0.000 2.027 122 W HN 0.519 nan 8.180 nan 0.000 1.216 123 D N 0.752 121.303 120.400 0.253 0.000 3.168 123 D HA 0.388 5.028 4.640 -0.000 0.000 0.255 123 D C 0.352 176.951 176.300 0.498 0.000 1.314 123 D CA -0.440 53.825 54.000 0.443 0.000 0.900 123 D CB -0.492 40.557 40.800 0.414 0.000 1.072 123 D HN 0.061 nan 8.370 nan 0.000 0.487 124 L N 0.935 122.543 121.223 0.640 0.000 2.540 124 L HA 0.180 4.520 4.340 -0.000 0.000 0.276 124 L C -2.287 174.577 176.870 -0.010 0.000 1.212 124 L CA -1.083 53.977 54.840 0.366 0.000 0.893 124 L CB 0.131 42.373 42.059 0.306 0.000 1.138 124 L HN -0.027 nan 8.230 nan 0.000 0.491 125 P HA -0.030 nan 4.420 nan 0.000 0.262 125 P C -0.156 177.023 177.300 -0.202 0.000 1.182 125 P CA 0.119 63.042 63.100 -0.295 0.000 0.761 125 P CB 0.636 32.021 31.700 -0.526 0.000 0.795 126 Q N 4.985 124.722 119.800 -0.105 0.000 2.152 126 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 126 Q C 1.378 177.321 176.000 -0.094 0.000 0.985 126 Q CA 1.959 57.714 55.803 -0.081 0.000 0.863 126 Q CB -0.472 28.237 28.738 -0.048 0.000 0.904 126 Q HN 0.301 nan 8.270 nan 0.000 0.422 127 K N -0.313 120.021 120.400 -0.111 0.000 2.280 127 K HA -0.097 4.223 4.320 -0.000 0.000 0.202 127 K C 1.870 178.422 176.600 -0.079 0.000 1.047 127 K CA 1.045 57.278 56.287 -0.091 0.000 0.942 127 K CB -0.058 32.376 32.500 -0.109 0.000 0.739 127 K HN 0.343 nan 8.250 nan 0.000 0.457 128 L N 0.131 121.265 121.223 -0.148 0.000 2.209 128 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 128 L C 2.526 179.326 176.870 -0.117 0.000 1.094 128 L CA 0.571 55.324 54.840 -0.144 0.000 0.790 128 L CB -0.230 41.643 42.059 -0.309 0.000 0.932 128 L HN 0.073 nan 8.230 nan 0.000 0.447 129 Q N 0.610 120.344 119.800 -0.110 0.000 2.224 129 Q HA -0.204 4.136 4.340 -0.000 0.000 0.203 129 Q C 1.528 177.509 176.000 -0.032 0.000 0.970 129 Q CA 1.517 57.286 55.803 -0.057 0.000 0.865 129 Q CB -0.109 28.595 28.738 -0.057 0.000 0.922 129 Q HN 0.357 nan 8.270 nan 0.000 0.445 130 D N 0.054 120.434 120.400 -0.034 0.000 2.263 130 D HA -0.128 4.512 4.640 -0.000 0.000 0.208 130 D C 1.155 177.456 176.300 0.001 0.000 0.971 130 D CA 1.227 55.219 54.000 -0.015 0.000 0.867 130 D CB -0.140 40.652 40.800 -0.013 0.000 0.929 130 D HN 0.662 nan 8.370 nan 0.000 0.492 131 I N -4.194 116.378 120.570 0.003 0.000 3.856 131 I HA 0.466 4.636 4.170 -0.000 0.000 0.333 131 I C 1.057 177.176 176.117 0.003 0.000 1.525 131 I CA -0.033 61.275 61.300 0.013 0.000 1.173 131 I CB 0.301 38.324 38.000 0.038 0.000 1.175 131 I HN -0.027 nan 8.210 nan 0.000 0.424 132 G N 0.619 109.424 108.800 0.009 0.000 2.194 132 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.236 132 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.236 132 G C 0.958 175.891 174.900 0.056 0.000 0.987 132 G CA -0.214 44.906 45.100 0.034 0.000 0.635 132 G HN 1.393 nan 8.290 nan 0.000 0.520 133 G N -0.356 108.434 108.800 -0.017 0.000 2.611 133 G HA2 -0.333 3.627 3.960 -0.000 0.000 0.301 133 G HA3 -0.333 3.627 3.960 -0.000 0.000 0.301 133 G C 0.859 175.663 174.900 -0.160 0.000 1.233 133 G CA 1.092 46.137 45.100 -0.091 0.000 0.993 133 G HN 1.102 nan 8.290 nan 0.000 0.553 134 W N 1.441 122.766 121.300 0.042 0.000 2.825 134 W HA 0.377 5.037 4.660 -0.000 0.000 0.243 134 W C 2.801 179.201 176.519 -0.198 0.000 1.293 134 W CA 0.949 58.216 57.345 -0.130 0.000 1.403 134 W CB -0.197 29.124 29.460 -0.231 0.000 1.134 134 W HN 0.737 nan 8.180 nan 0.000 0.666 135 A N 0.045 122.851 122.820 -0.023 0.000 2.119 135 A HA -0.096 4.224 4.320 -0.000 0.000 0.217 135 A C 1.036 178.632 177.584 0.020 0.000 1.153 135 A CA 0.730 52.754 52.037 -0.021 0.000 0.692 135 A CB -0.418 18.579 19.000 -0.004 0.000 0.799 135 A HN 0.107 nan 8.150 nan 0.000 0.458 136 N N 0.092 118.799 118.700 0.013 0.000 2.437 136 N HA 0.258 4.998 4.740 -0.000 0.000 0.259 136 N C -2.182 173.328 175.510 -0.001 0.000 0.983 136 N CA -2.385 50.662 53.050 -0.005 0.000 0.937 136 N CB 1.675 40.144 38.487 -0.029 0.000 1.122 136 N HN -0.054 nan 8.380 nan 0.000 0.499 137 P HA -0.131 nan 4.420 nan 0.000 0.226 137 P C 0.925 178.196 177.300 -0.048 0.000 1.153 137 P CA 0.816 63.934 63.100 0.030 0.000 0.777 137 P CB 0.536 32.262 31.700 0.044 0.000 0.794 138 Q N 0.585 120.309 119.800 -0.127 0.000 2.170 138 Q HA -0.094 4.246 4.340 -0.000 0.000 0.203 138 Q C 1.857 177.626 176.000 -0.385 0.000 0.976 138 Q CA 1.426 57.044 55.803 -0.309 0.000 0.858 138 Q CB -1.186 27.351 28.738 -0.335 0.000 0.907 138 Q HN 0.009 nan 8.270 nan 0.000 0.433 139 V N 0.452 120.264 119.914 -0.169 0.000 2.548 139 V HA -0.167 3.953 4.120 -0.000 0.000 0.249 139 V C 2.216 178.306 176.094 -0.007 0.000 1.055 139 V CA 1.414 63.660 62.300 -0.089 0.000 1.065 139 V CB -1.011 30.637 31.823 -0.291 0.000 0.681 139 V HN 0.526 nan 8.190 nan 0.000 0.462 140 A N -0.091 122.765 122.820 0.060 0.000 1.933 140 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 140 A C 1.982 179.702 177.584 0.227 0.000 1.175 140 A CA 2.032 54.228 52.037 0.266 0.000 0.628 140 A CB -0.497 18.649 19.000 0.244 0.000 0.814 140 A HN 0.527 nan 8.150 nan 0.000 0.444 141 D N -1.418 119.002 120.400 0.033 0.000 2.149 141 D HA -0.095 4.545 4.640 -0.000 0.000 0.201 141 D C 1.608 177.928 176.300 0.033 0.000 0.972 141 D CA 1.106 55.089 54.000 -0.028 0.000 0.835 141 D CB -0.376 40.308 40.800 -0.194 0.000 0.966 141 D HN 0.531 nan 8.370 nan 0.000 0.476 142 Y N -0.040 120.308 120.300 0.081 0.000 2.224 142 Y HA -0.180 4.370 4.550 -0.000 0.000 0.289 142 Y C 2.266 178.263 175.900 0.161 0.000 1.146 142 Y CA 0.195 58.364 58.100 0.114 0.000 1.182 142 Y CB -1.102 37.471 38.460 0.187 0.000 0.983 142 Y HN 0.109 nan 8.280 nan 0.000 0.524 143 Y N 0.038 120.490 120.300 0.254 0.000 2.165 143 Y HA -0.229 4.321 4.550 -0.000 0.000 0.286 143 Y C 2.222 178.059 175.900 -0.105 0.000 1.155 143 Y CA 1.697 59.748 58.100 -0.081 0.000 1.164 143 Y CB -0.539 38.043 38.460 0.204 0.000 0.978 143 Y HN -0.108 nan 8.280 nan 0.000 0.513 144 V N 0.697 120.636 119.914 0.042 0.000 2.427 144 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 144 V C 1.983 177.951 176.094 -0.210 0.000 1.051 144 V CA 2.048 64.283 62.300 -0.107 0.000 1.048 144 V CB -0.709 31.153 31.823 0.065 0.000 0.666 144 V HN 0.399 nan 8.190 nan 0.000 0.456 145 D N -0.618 119.723 120.400 -0.099 0.000 2.123 145 D HA -0.224 4.416 4.640 -0.000 0.000 0.196 145 D C 1.937 178.154 176.300 -0.137 0.000 0.992 145 D CA 1.799 55.751 54.000 -0.081 0.000 0.833 145 D CB -0.340 40.454 40.800 -0.010 0.000 0.954 145 D HN 0.607 nan 8.370 nan 0.000 0.455 146 Y N 1.584 121.636 120.300 -0.412 0.000 2.133 146 Y HA -0.105 4.445 4.550 -0.000 0.000 0.287 146 Y C 2.237 177.816 175.900 -0.536 0.000 1.134 146 Y CA 1.627 59.479 58.100 -0.413 0.000 1.133 146 Y CB -0.699 37.202 38.460 -0.932 0.000 0.987 146 Y HN -0.058 nan 8.280 nan 0.000 0.502 147 A N 0.554 122.695 122.820 -1.131 0.000 1.908 147 A HA -0.284 4.036 4.320 -0.000 0.000 0.218 147 A C 2.152 178.880 177.584 -1.426 0.000 1.181 147 A CA 2.134 53.319 52.037 -1.420 0.000 0.627 147 A CB -1.170 17.064 19.000 -1.276 0.000 0.818 147 A HN 0.622 nan 8.150 nan 0.000 0.445 148 N N -0.344 117.884 118.700 -0.788 0.000 2.166 148 N HA -0.082 4.658 4.740 -0.000 0.000 0.186 148 N C 1.614 176.925 175.510 -0.332 0.000 1.019 148 N CA 1.146 53.930 53.050 -0.442 0.000 0.856 148 N CB -0.282 38.111 38.487 -0.157 0.000 0.993 148 N HN 0.480 nan 8.380 nan 0.000 0.426 149 L N 0.244 121.308 121.223 -0.265 0.000 2.017 149 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 149 L C 1.832 178.549 176.870 -0.255 0.000 1.073 149 L CA 1.181 55.934 54.840 -0.146 0.000 0.745 149 L CB -0.375 41.708 42.059 0.041 0.000 0.894 149 L HN 0.289 nan 8.230 nan 0.000 0.432 150 L N -1.128 119.858 121.223 -0.395 0.000 2.042 150 L HA -0.278 4.062 4.340 -0.000 0.000 0.210 150 L C 2.623 179.394 176.870 -0.166 0.000 1.076 150 L CA 1.261 55.939 54.840 -0.270 0.000 0.749 150 L CB -0.776 41.078 42.059 -0.342 0.000 0.893 150 L HN 0.172 nan 8.230 nan 0.000 0.432 151 F N 0.414 120.120 119.950 -0.407 0.000 2.134 151 F HA -0.161 4.366 4.527 -0.000 0.000 0.299 151 F C 2.766 178.497 175.800 -0.116 0.000 1.097 151 F CA 1.086 58.879 58.000 -0.345 0.000 1.264 151 F CB -0.936 37.848 39.000 -0.360 0.000 1.001 151 F HN -0.014 nan 8.300 nan 0.000 0.479 152 R N 0.082 120.599 120.500 0.029 0.000 2.115 152 R HA -0.094 4.246 4.340 -0.000 0.000 0.226 152 R C 1.986 178.248 176.300 -0.063 0.000 1.100 152 R CA 1.063 57.158 56.100 -0.008 0.000 0.980 152 R CB -0.369 29.912 30.300 -0.032 0.000 0.875 152 R HN 0.298 nan 8.270 nan 0.000 0.445 153 E N -0.157 119.917 120.200 -0.211 0.000 2.072 153 E HA -0.081 4.269 4.350 -0.000 0.000 0.190 153 E C 1.194 177.585 176.600 -0.348 0.000 0.982 153 E CA 1.164 57.285 56.400 -0.465 0.000 0.803 153 E CB 0.116 29.201 29.700 -1.025 0.000 0.755 153 E HN 0.269 nan 8.360 nan 0.000 0.453 154 F N -1.059 119.041 119.950 0.250 0.000 2.767 154 F HA 0.323 4.850 4.527 -0.000 0.000 0.323 154 F C 1.995 178.028 175.800 0.389 0.000 1.091 154 F CA -0.029 58.150 58.000 0.299 0.000 1.192 154 F CB -0.220 38.986 39.000 0.343 0.000 1.056 154 F HN -0.038 nan 8.300 nan 0.000 0.571 155 G N 0.763 109.910 108.800 0.578 0.000 2.470 155 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.220 155 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.220 155 G C 1.391 176.501 174.900 0.349 0.000 1.121 155 G CA 1.223 46.672 45.100 0.580 0.000 0.766 155 G HN 0.399 nan 8.290 nan 0.000 0.553 156 D N 0.379 120.926 120.400 0.246 0.000 2.264 156 D HA -0.080 4.560 4.640 -0.000 0.000 0.208 156 D C 2.154 178.549 176.300 0.159 0.000 0.966 156 D CA 0.708 54.807 54.000 0.165 0.000 0.864 156 D CB -0.269 40.605 40.800 0.124 0.000 0.933 156 D HN 0.383 nan 8.370 nan 0.000 0.499 157 R N -0.623 119.994 120.500 0.195 0.000 2.369 157 R HA 0.275 4.615 4.340 -0.000 0.000 0.210 157 R C -0.114 176.239 176.300 0.089 0.000 0.881 157 R CA -0.069 56.112 56.100 0.135 0.000 1.031 157 R CB 1.502 31.886 30.300 0.140 0.000 1.184 157 R HN -0.018 nan 8.270 nan 0.000 0.581 158 V N 2.348 122.329 119.914 0.111 0.000 2.394 158 V HA 0.220 4.340 4.120 -0.000 0.000 0.282 158 V C 0.391 176.464 176.094 -0.035 0.000 1.031 158 V CA -0.315 61.924 62.300 -0.102 0.000 0.881 158 V CB 1.742 33.318 31.823 -0.411 0.000 0.982 158 V HN 0.077 nan 8.190 nan 0.000 0.451 159 K N 1.969 122.301 120.400 -0.113 0.000 2.402 159 K HA 0.277 4.597 4.320 -0.000 0.000 0.204 159 K C 0.080 176.643 176.600 -0.063 0.000 1.056 159 K CA 0.058 56.356 56.287 0.018 0.000 1.069 159 K CB 1.317 33.842 32.500 0.042 0.000 0.888 159 K HN 0.619 nan 8.250 nan 0.000 0.546 160 T N 0.829 115.191 114.554 -0.319 0.000 2.949 160 T HA 0.409 4.759 4.350 -0.000 0.000 0.300 160 T C -1.368 173.054 174.700 -0.463 0.000 0.988 160 T CA -0.543 61.386 62.100 -0.286 0.000 0.993 160 T CB 0.928 69.573 68.868 -0.371 0.000 0.984 160 T HN 0.037 nan 8.240 nan 0.000 0.442 161 W N 2.949 124.203 121.300 -0.076 0.000 2.736 161 W HA 0.739 5.399 4.660 -0.000 0.000 0.335 161 W C -0.547 175.971 176.519 -0.001 0.000 1.059 161 W CA -0.887 56.406 57.345 -0.086 0.000 1.226 161 W CB 1.172 30.530 29.460 -0.169 0.000 1.416 161 W HN 0.412 nan 8.180 nan 0.000 0.505 162 I N 2.823 123.520 120.570 0.211 0.000 2.410 162 I HA 0.133 4.303 4.170 -0.000 0.000 0.286 162 I C 1.323 177.520 176.117 0.134 0.000 1.009 162 I CA -0.401 60.980 61.300 0.135 0.000 1.111 162 I CB 2.063 40.102 38.000 0.064 0.000 1.262 162 I HN 0.640 nan 8.210 nan 0.000 0.443 163 T N 1.640 116.278 114.554 0.139 0.000 2.674 163 T HA -0.090 4.260 4.350 -0.000 0.000 0.265 163 T C 0.554 175.275 174.700 0.036 0.000 1.039 163 T CA 1.267 63.484 62.100 0.195 0.000 1.150 163 T CB -0.199 68.882 68.868 0.356 0.000 0.864 163 T HN 0.550 nan 8.240 nan 0.000 0.427 164 H N 0.223 119.351 119.070 0.097 0.000 2.806 164 H HA 0.615 5.171 4.556 -0.000 0.000 0.367 164 H C -1.194 174.108 175.328 -0.043 0.000 1.136 164 H CA -0.890 55.195 56.048 0.063 0.000 1.178 164 H CB 1.499 31.207 29.762 -0.090 0.000 1.718 164 H HN 0.279 nan 8.280 nan 0.000 0.540 165 N N 1.572 120.295 118.700 0.038 0.000 2.419 165 N HA 0.130 4.870 4.740 -0.000 0.000 0.277 165 N C -0.978 174.540 175.510 0.013 0.000 1.006 165 N CA -0.381 52.560 53.050 -0.180 0.000 0.923 165 N CB 0.674 38.685 38.487 -0.792 0.000 1.140 165 N HN 0.686 nan 8.380 nan 0.000 0.488 166 E N 1.867 122.043 120.200 -0.039 0.000 2.197 166 E HA -0.178 4.172 4.350 -0.000 0.000 0.184 166 E C -1.717 174.837 176.600 -0.078 0.000 1.439 166 E CA 0.049 56.444 56.400 -0.010 0.000 0.688 166 E CB -0.566 29.246 29.700 0.187 0.000 1.090 166 E HN 0.676 nan 8.360 nan 0.000 0.341 167 P HA -0.221 nan 4.420 nan 0.000 0.218 167 P C 1.328 178.261 177.300 -0.611 0.000 1.148 167 P CA 1.254 64.056 63.100 -0.496 0.000 0.822 167 P CB -0.110 31.198 31.700 -0.653 0.000 0.784 168 W N 1.045 121.663 121.300 -1.137 0.000 2.335 168 W HA -0.209 4.451 4.660 -0.000 0.000 0.311 168 W C 2.066 178.384 176.519 -0.335 0.000 1.213 168 W CA 1.512 58.420 57.345 -0.728 0.000 1.274 168 W CB -0.767 28.282 29.460 -0.685 0.000 1.148 168 W HN -0.296 nan 8.180 nan 0.000 0.498 169 V N 1.008 120.948 119.914 0.044 0.000 2.307 169 V HA -0.278 3.842 4.120 -0.000 0.000 0.245 169 V C 2.505 178.318 176.094 -0.469 0.000 1.045 169 V CA 2.109 64.329 62.300 -0.132 0.000 1.024 169 V CB -1.784 29.993 31.823 -0.076 0.000 0.651 169 V HN 0.334 nan 8.190 nan 0.000 0.449 170 A N 0.950 123.429 122.820 -0.568 0.000 1.908 170 A HA -0.255 4.065 4.320 -0.000 0.000 0.218 170 A C 2.557 180.018 177.584 -0.206 0.000 1.181 170 A CA 2.780 54.480 52.037 -0.561 0.000 0.627 170 A CB -0.794 17.979 19.000 -0.378 0.000 0.818 170 A HN 0.695 nan 8.150 nan 0.000 0.445 171 S N -2.172 113.434 115.700 -0.156 0.000 2.362 171 S HA -0.129 4.341 4.470 -0.000 0.000 0.221 171 S C 2.035 176.646 174.600 0.017 0.000 1.032 171 S CA 1.318 59.518 58.200 0.000 0.000 0.973 171 S CB -0.773 62.437 63.200 0.015 0.000 0.849 171 S HN 0.550 nan 8.310 nan 0.000 0.465 172 Y N 1.934 122.034 120.300 -0.334 0.000 2.184 172 Y HA 0.229 4.779 4.550 -0.000 0.000 0.290 172 Y C 1.973 177.634 175.900 -0.398 0.000 1.129 172 Y CA 0.798 58.648 58.100 -0.418 0.000 1.144 172 Y CB -0.659 37.288 38.460 -0.855 0.000 0.995 172 Y HN 0.200 nan 8.280 nan 0.000 0.513 173 L N -0.457 120.470 121.223 -0.493 0.000 2.156 173 L HA 0.020 4.360 4.340 -0.000 0.000 0.208 173 L C 2.590 179.193 176.870 -0.446 0.000 1.095 173 L CA 1.815 56.306 54.840 -0.582 0.000 0.770 173 L CB -1.137 40.447 42.059 -0.792 0.000 0.914 173 L HN 0.337 nan 8.230 nan 0.000 0.439 174 G N -2.596 105.991 108.800 -0.354 0.000 2.492 174 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.214 174 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.214 174 G C 1.144 175.753 174.900 -0.484 0.000 1.147 174 G CA 0.311 45.164 45.100 -0.412 0.000 0.809 174 G HN 0.359 nan 8.290 nan 0.000 0.533 175 Y N -0.623 119.543 120.300 -0.223 0.000 2.430 175 Y HA 0.505 5.055 4.550 -0.000 0.000 0.254 175 Y C 2.439 178.226 175.900 -0.188 0.000 1.088 175 Y CA 0.232 58.235 58.100 -0.162 0.000 1.267 175 Y CB 0.647 39.054 38.460 -0.089 0.000 1.204 175 Y HN 0.230 nan 8.280 nan 0.000 0.515 176 A N -0.648 122.091 122.820 -0.135 0.000 1.984 176 A HA 0.222 4.542 4.320 -0.000 0.000 0.203 176 A C 1.567 178.939 177.584 -0.353 0.000 1.292 176 A CA 0.482 52.379 52.037 -0.233 0.000 0.782 176 A CB -0.394 18.481 19.000 -0.209 0.000 0.924 176 A HN 0.291 nan 8.150 nan 0.000 0.475 177 L N -0.894 120.043 121.223 -0.477 0.000 2.554 177 L HA 0.244 4.584 4.340 -0.000 0.000 0.225 177 L C 1.670 178.376 176.870 -0.273 0.000 1.104 177 L CA 0.603 55.184 54.840 -0.431 0.000 0.866 177 L CB -0.058 41.656 42.059 -0.574 0.000 1.047 177 L HN 0.555 nan 8.230 nan 0.000 0.468 178 G N 0.296 108.941 108.800 -0.258 0.000 2.168 178 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.257 178 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.257 178 G C 0.789 175.646 174.900 -0.071 0.000 0.997 178 G CA 0.552 45.549 45.100 -0.173 0.000 0.708 178 G HN 0.193 nan 8.290 nan 0.000 0.520 179 V N -0.625 119.215 119.914 -0.124 0.000 2.649 179 V HA 0.144 4.264 4.120 -0.000 0.000 0.248 179 V C 1.311 177.544 176.094 0.232 0.000 1.054 179 V CA 1.599 63.919 62.300 0.033 0.000 1.073 179 V CB -0.163 31.591 31.823 -0.115 0.000 0.699 179 V HN 0.654 nan 8.190 nan 0.000 0.463 180 H N -1.475 117.414 119.070 -0.302 0.000 2.670 180 H HA 0.644 5.200 4.556 -0.000 0.000 0.361 180 H C 0.186 174.629 175.328 -1.475 0.000 1.169 180 H CA -0.657 55.021 56.048 -0.617 0.000 1.198 180 H CB 1.664 31.231 29.762 -0.324 0.000 1.700 180 H HN 0.329 nan 8.280 nan 0.000 0.542 181 A N 2.368 123.876 122.820 -2.186 0.000 2.561 181 A HA 0.022 4.342 4.320 -0.000 0.000 0.234 181 A C -1.659 175.366 177.584 -0.931 0.000 1.055 181 A CA -0.785 50.153 52.037 -1.833 0.000 0.756 181 A CB -0.143 17.745 19.000 -1.852 0.000 0.986 181 A HN 0.589 nan 8.150 nan 0.000 0.505 182 P HA 0.138 nan 4.420 nan 0.000 0.257 182 P C 0.737 177.714 177.300 -0.538 0.000 1.281 182 P CA 0.913 63.623 63.100 -0.649 0.000 0.826 182 P CB 0.104 31.515 31.700 -0.481 0.000 1.237 183 G N 0.446 108.869 108.800 -0.628 0.000 2.149 183 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.235 183 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.235 183 G C -0.024 174.754 174.900 -0.203 0.000 1.018 183 G CA -0.369 44.578 45.100 -0.255 0.000 0.728 183 G HN 0.328 nan 8.290 nan 0.000 0.508 184 I N -0.220 120.160 120.570 -0.316 0.000 2.532 184 I HA 0.382 4.551 4.170 -0.000 0.000 0.292 184 I C 0.675 176.694 176.117 -0.163 0.000 1.014 184 I CA -0.320 60.856 61.300 -0.206 0.000 1.340 184 I CB 1.264 39.145 38.000 -0.199 0.000 1.422 184 I HN -0.028 nan 8.210 nan 0.000 0.528 185 K N 4.177 124.508 120.400 -0.114 0.000 2.762 185 K HA 0.272 4.592 4.320 -0.000 0.000 0.180 185 K C -1.264 175.274 176.600 -0.104 0.000 1.067 185 K CA -0.340 55.871 56.287 -0.126 0.000 0.973 185 K CB 0.534 32.963 32.500 -0.118 0.000 1.290 185 K HN 0.368 nan 8.250 nan 0.000 0.604 186 D N 2.483 122.828 120.400 -0.092 0.000 2.323 186 D HA 0.081 4.721 4.640 -0.000 0.000 0.242 186 D C 0.489 176.729 176.300 -0.101 0.000 1.347 186 D CA -0.412 53.540 54.000 -0.079 0.000 0.988 186 D CB 1.288 42.066 40.800 -0.036 0.000 1.314 186 D HN 0.141 nan 8.370 nan 0.000 0.564 187 M N 3.744 123.249 119.600 -0.158 0.000 2.149 187 M HA -0.089 4.391 4.480 -0.000 0.000 0.261 187 M C 1.785 177.938 176.300 -0.244 0.000 1.064 187 M CA 1.851 57.016 55.300 -0.225 0.000 1.102 187 M CB -0.112 32.314 32.600 -0.291 0.000 1.369 187 M HN 0.358 nan 8.290 nan 0.000 0.408 188 K N -0.639 119.645 120.400 -0.192 0.000 2.032 188 K HA -0.223 4.097 4.320 -0.000 0.000 0.209 188 K C 2.156 178.678 176.600 -0.130 0.000 1.048 188 K CA 2.000 58.182 56.287 -0.175 0.000 0.927 188 K CB -0.335 32.090 32.500 -0.124 0.000 0.712 188 K HN 0.476 nan 8.250 nan 0.000 0.441 189 M N 0.197 119.747 119.600 -0.083 0.000 2.149 189 M HA -0.170 4.310 4.480 -0.000 0.000 0.261 189 M C 1.985 178.236 176.300 -0.081 0.000 1.064 189 M CA 1.818 57.088 55.300 -0.049 0.000 1.102 189 M CB -0.115 32.499 32.600 0.024 0.000 1.369 189 M HN 0.289 nan 8.290 nan 0.000 0.408 190 A N 0.417 123.199 122.820 -0.063 0.000 1.933 190 A HA -0.150 4.170 4.320 -0.000 0.000 0.218 190 A C 1.976 179.519 177.584 -0.070 0.000 1.175 190 A CA 1.513 53.519 52.037 -0.051 0.000 0.628 190 A CB -0.978 18.019 19.000 -0.005 0.000 0.814 190 A HN 0.594 nan 8.150 nan 0.000 0.444 191 L N -1.109 120.031 121.223 -0.138 0.000 2.141 191 L HA -0.134 4.206 4.340 -0.000 0.000 0.209 191 L C 2.503 179.394 176.870 0.034 0.000 1.094 191 L CA 0.910 55.688 54.840 -0.102 0.000 0.763 191 L CB -0.422 41.448 42.059 -0.316 0.000 0.908 191 L HN 0.484 nan 8.230 nan 0.000 0.437 192 L N 0.102 121.315 121.223 -0.017 0.000 2.027 192 L HA -0.092 4.248 4.340 -0.000 0.000 0.206 192 L C 2.638 179.546 176.870 0.063 0.000 1.074 192 L CA 1.976 56.838 54.840 0.037 0.000 0.745 192 L CB -0.742 41.308 42.059 -0.014 0.000 0.898 192 L HN 0.118 nan 8.230 nan 0.000 0.433 193 A N -0.159 122.612 122.820 -0.081 0.000 1.883 193 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 193 A C 2.478 180.038 177.584 -0.040 0.000 1.186 193 A CA 2.139 54.078 52.037 -0.163 0.000 0.624 193 A CB -1.332 17.276 19.000 -0.654 0.000 0.822 193 A HN 0.612 nan 8.150 nan 0.000 0.444 194 A N -1.142 121.721 122.820 0.071 0.000 1.908 194 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 194 A C 2.027 179.804 177.584 0.321 0.000 1.181 194 A CA 2.235 54.428 52.037 0.260 0.000 0.627 194 A CB -0.888 18.415 19.000 0.505 0.000 0.818 194 A HN 0.779 nan 8.150 nan 0.000 0.445 195 H N 0.425 119.662 119.070 0.279 0.000 2.321 195 H HA -0.089 4.467 4.556 -0.000 0.000 0.300 195 H C 1.984 177.480 175.328 0.279 0.000 1.087 195 H CA 2.092 58.362 56.048 0.371 0.000 1.319 195 H CB -0.079 29.855 29.762 0.288 0.000 1.379 195 H HN 0.414 nan 8.280 nan 0.000 0.501 196 N N 0.187 119.007 118.700 0.200 0.000 2.223 196 N HA -0.124 4.616 4.740 -0.000 0.000 0.185 196 N C 2.084 177.625 175.510 0.052 0.000 1.016 196 N CA 1.306 54.451 53.050 0.160 0.000 0.863 196 N CB -0.183 38.456 38.487 0.254 0.000 0.983 196 N HN 0.447 nan 8.380 nan 0.000 0.429 197 I N 0.863 121.325 120.570 -0.180 0.000 2.179 197 I HA -0.240 3.930 4.170 -0.000 0.000 0.242 197 I C 2.086 177.890 176.117 -0.522 0.000 1.088 197 I CA 0.840 61.718 61.300 -0.703 0.000 1.357 197 I CB -0.190 37.196 38.000 -1.023 0.000 1.051 197 I HN 0.045 nan 8.210 nan 0.000 0.409 198 L N 0.035 121.098 121.223 -0.267 0.000 2.042 198 L HA -0.248 4.092 4.340 -0.000 0.000 0.210 198 L C 2.521 179.236 176.870 -0.258 0.000 1.076 198 L CA 1.340 55.977 54.840 -0.337 0.000 0.749 198 L CB -0.525 41.393 42.059 -0.234 0.000 0.893 198 L HN 0.267 nan 8.230 nan 0.000 0.432 199 L N -0.465 120.760 121.223 0.004 0.000 2.043 199 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 199 L C 2.898 179.834 176.870 0.109 0.000 1.075 199 L CA 1.768 56.700 54.840 0.154 0.000 0.752 199 L CB -0.733 41.404 42.059 0.130 0.000 0.891 199 L HN 0.462 nan 8.230 nan 0.000 0.432 200 S N -1.243 114.486 115.700 0.048 0.000 2.383 200 S HA -0.286 4.184 4.470 -0.000 0.000 0.227 200 S C 1.907 176.572 174.600 0.109 0.000 1.026 200 S CA 1.309 59.575 58.200 0.111 0.000 0.981 200 S CB -0.620 62.595 63.200 0.025 0.000 0.818 200 S HN 0.625 nan 8.310 nan 0.000 0.472 201 H N 1.188 120.161 119.070 -0.162 0.000 2.293 201 H HA -0.033 4.523 4.556 -0.000 0.000 0.300 201 H C 1.550 176.776 175.328 -0.169 0.000 1.082 201 H CA 2.144 58.081 56.048 -0.184 0.000 1.308 201 H CB -0.729 28.754 29.762 -0.465 0.000 1.375 201 H HN 0.416 nan 8.280 nan 0.000 0.495 202 F N 1.166 120.971 119.950 -0.241 0.000 2.171 202 F HA -0.089 4.438 4.527 -0.000 0.000 0.300 202 F C 2.491 178.181 175.800 -0.184 0.000 1.090 202 F CA 1.161 58.970 58.000 -0.319 0.000 1.293 202 F CB -0.412 38.476 39.000 -0.187 0.000 1.013 202 F HN 0.151 nan 8.300 nan 0.000 0.486 203 K N 0.104 120.574 120.400 0.116 0.000 2.097 203 K HA -0.073 4.247 4.320 -0.000 0.000 0.206 203 K C 2.301 178.950 176.600 0.082 0.000 1.049 203 K CA 1.203 57.551 56.287 0.101 0.000 0.933 203 K CB -0.640 31.940 32.500 0.134 0.000 0.717 203 K HN 0.267 nan 8.250 nan 0.000 0.442 204 A N 0.977 123.860 122.820 0.104 0.000 1.929 204 A HA -0.079 4.241 4.320 -0.000 0.000 0.216 204 A C 2.413 180.053 177.584 0.093 0.000 1.176 204 A CA 1.081 53.199 52.037 0.135 0.000 0.628 204 A CB -0.472 18.648 19.000 0.200 0.000 0.816 204 A HN 0.048 nan 8.150 nan 0.000 0.444 205 V N 0.520 120.384 119.914 -0.083 0.000 2.295 205 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 205 V C 2.540 178.609 176.094 -0.043 0.000 1.049 205 V CA 2.413 64.636 62.300 -0.129 0.000 1.024 205 V CB -0.689 30.961 31.823 -0.289 0.000 0.648 205 V HN 0.706 nan 8.190 nan 0.000 0.447 206 K N 0.376 120.755 120.400 -0.035 0.000 2.032 206 K HA -0.228 4.092 4.320 -0.000 0.000 0.209 206 K C 2.216 178.812 176.600 -0.007 0.000 1.048 206 K CA 1.765 58.038 56.287 -0.024 0.000 0.927 206 K CB -0.401 32.092 32.500 -0.011 0.000 0.712 206 K HN 0.410 nan 8.250 nan 0.000 0.441 207 A N 0.486 123.331 122.820 0.040 0.000 1.883 207 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 207 A C 2.106 179.697 177.584 0.012 0.000 1.186 207 A CA 1.691 53.769 52.037 0.069 0.000 0.624 207 A CB -1.052 18.040 19.000 0.154 0.000 0.822 207 A HN 0.605 nan 8.150 nan 0.000 0.444 208 Y N 0.638 120.807 120.300 -0.217 0.000 2.128 208 Y HA -0.243 4.307 4.550 -0.000 0.000 0.284 208 Y C 2.530 178.220 175.900 -0.351 0.000 1.154 208 Y CA 2.134 59.867 58.100 -0.612 0.000 1.149 208 Y CB -0.138 37.801 38.460 -0.868 0.000 0.976 208 Y HN 0.195 nan 8.280 nan 0.000 0.505 209 R N 0.796 121.196 120.500 -0.168 0.000 2.103 209 R HA -0.169 4.171 4.340 -0.000 0.000 0.242 209 R C 1.901 178.086 176.300 -0.192 0.000 1.142 209 R CA 1.716 57.715 56.100 -0.169 0.000 0.960 209 R CB -0.971 29.282 30.300 -0.078 0.000 0.858 209 R HN 0.564 nan 8.270 nan 0.000 0.439 210 E N 0.738 120.848 120.200 -0.150 0.000 2.204 210 E HA -0.121 4.229 4.350 -0.000 0.000 0.195 210 E C 2.111 178.622 176.600 -0.148 0.000 0.990 210 E CA 0.739 57.069 56.400 -0.116 0.000 0.821 210 E CB -0.188 29.469 29.700 -0.071 0.000 0.750 210 E HN 0.360 nan 8.360 nan 0.000 0.477 211 L N 0.596 121.680 121.223 -0.232 0.000 2.395 211 L HA -0.008 4.332 4.340 -0.000 0.000 0.218 211 L C 0.311 177.027 176.870 -0.256 0.000 1.130 211 L CA 0.241 54.938 54.840 -0.238 0.000 0.826 211 L CB -0.428 41.456 42.059 -0.292 0.000 0.941 211 L HN 0.021 nan 8.230 nan 0.000 0.451 212 E N 0.875 120.894 120.200 -0.300 0.000 2.228 212 E HA -0.248 4.102 4.350 -0.000 0.000 0.213 212 E C -0.005 176.456 176.600 -0.232 0.000 1.282 212 E CA 0.172 56.431 56.400 -0.235 0.000 0.707 212 E CB -1.215 28.405 29.700 -0.134 0.000 1.150 212 E HN 0.597 nan 8.360 nan 0.000 0.362 213 Q N -0.514 119.061 119.800 -0.375 0.000 2.237 213 Q HA 0.160 4.500 4.340 -0.000 0.000 0.219 213 Q C 0.499 176.438 176.000 -0.101 0.000 0.999 213 Q CA -0.426 55.241 55.803 -0.228 0.000 0.959 213 Q CB 0.504 29.091 28.738 -0.252 0.000 1.173 213 Q HN 0.113 nan 8.270 nan 0.000 0.527 214 D N -0.265 120.147 120.400 0.019 0.000 2.348 214 D HA 0.025 4.665 4.640 -0.000 0.000 0.216 214 D C 0.597 176.978 176.300 0.134 0.000 0.970 214 D CA 0.603 54.642 54.000 0.064 0.000 0.889 214 D CB 0.162 41.003 40.800 0.069 0.000 0.912 214 D HN 0.509 nan 8.370 nan 0.000 0.524 215 G N -0.263 108.691 108.800 0.257 0.000 2.574 215 G HA2 0.446 4.406 3.960 -0.000 0.000 0.248 215 G HA3 0.446 4.406 3.960 -0.000 0.000 0.248 215 G C -0.596 174.515 174.900 0.353 0.000 1.422 215 G CA -0.529 44.768 45.100 0.328 0.000 1.051 215 G HN 0.178 nan 8.290 nan 0.000 0.560 216 Q N -1.771 118.193 119.800 0.272 0.000 2.389 216 Q HA 0.727 5.067 4.340 -0.000 0.000 0.277 216 Q C -1.670 174.428 176.000 0.163 0.000 1.082 216 Q CA -0.854 55.093 55.803 0.241 0.000 0.810 216 Q CB 2.614 31.528 28.738 0.293 0.000 1.374 216 Q HN 0.534 nan 8.270 nan 0.000 0.422 217 I N 0.630 121.203 120.570 0.005 0.000 2.730 217 I HA 0.858 5.028 4.170 -0.000 0.000 0.298 217 I C -0.995 174.839 176.117 -0.472 0.000 1.089 217 I CA -0.536 60.655 61.300 -0.182 0.000 1.041 217 I CB 2.248 39.948 38.000 -0.500 0.000 1.235 217 I HN 0.939 nan 8.210 nan 0.000 0.423 218 G N 6.092 114.442 108.800 -0.750 0.000 2.606 218 G HA2 0.498 4.458 3.960 -0.000 0.000 0.300 218 G HA3 0.498 4.458 3.960 -0.000 0.000 0.300 218 G C -2.179 172.448 174.900 -0.455 0.000 1.360 218 G CA -0.571 43.921 45.100 -1.013 0.000 0.783 218 G HN 0.656 nan 8.290 nan 0.000 0.484 219 I N -0.589 119.750 120.570 -0.386 0.000 2.797 219 I HA 0.683 4.853 4.170 -0.000 0.000 0.307 219 I C -0.557 175.457 176.117 -0.171 0.000 1.033 219 I CA -0.701 60.440 61.300 -0.265 0.000 1.071 219 I CB 2.524 40.192 38.000 -0.554 0.000 1.255 219 I HN 0.445 nan 8.210 nan 0.000 0.445 220 T N 6.538 121.027 114.554 -0.108 0.000 2.792 220 T HA 0.566 4.916 4.350 -0.000 0.000 0.280 220 T C -0.627 174.000 174.700 -0.122 0.000 0.990 220 T CA -0.393 61.665 62.100 -0.070 0.000 0.960 220 T CB 0.776 69.615 68.868 -0.049 0.000 0.939 220 T HN 0.265 nan 8.240 nan 0.000 0.439 221 L N 4.428 125.580 121.223 -0.118 0.000 2.346 221 L HA 0.566 4.906 4.340 -0.000 0.000 0.274 221 L C 0.367 177.157 176.870 -0.134 0.000 1.007 221 L CA -1.322 53.422 54.840 -0.160 0.000 0.818 221 L CB 1.495 43.460 42.059 -0.157 0.000 1.284 221 L HN 0.635 nan 8.230 nan 0.000 0.424 222 N N 4.156 122.755 118.700 -0.168 0.000 2.488 222 N HA 0.494 5.234 4.740 -0.000 0.000 0.274 222 N C -1.220 174.135 175.510 -0.259 0.000 1.111 222 N CA -0.279 52.671 53.050 -0.166 0.000 0.974 222 N CB 1.875 40.269 38.487 -0.154 0.000 1.089 222 N HN 0.512 nan 8.380 nan 0.000 0.465 223 L N 0.392 121.516 121.223 -0.164 0.000 2.422 223 L HA 0.446 4.786 4.340 -0.000 0.000 0.264 223 L C -0.440 176.405 176.870 -0.042 0.000 0.984 223 L CA -0.761 53.994 54.840 -0.141 0.000 0.819 223 L CB 2.250 44.276 42.059 -0.055 0.000 1.330 223 L HN 0.641 nan 8.230 nan 0.000 0.410 224 S N 0.628 116.281 115.700 -0.078 0.000 2.750 224 S HA 0.398 4.868 4.470 -0.000 0.000 0.276 224 S C -0.544 174.085 174.600 0.049 0.000 1.165 224 S CA -0.489 57.714 58.200 0.004 0.000 1.047 224 S CB 1.154 64.251 63.200 -0.172 0.000 1.056 224 S HN 0.586 nan 8.310 nan 0.000 0.481 225 T N 4.205 118.875 114.554 0.193 0.000 2.908 225 T HA 0.156 4.506 4.350 -0.000 0.000 0.301 225 T C 0.193 174.863 174.700 -0.050 0.000 1.019 225 T CA 0.085 62.209 62.100 0.040 0.000 1.152 225 T CB -0.469 68.471 68.868 0.121 0.000 0.966 225 T HN 0.679 nan 8.240 nan 0.000 0.540 226 C N 3.900 123.075 119.300 -0.208 0.000 2.358 226 C HA 0.648 5.108 4.460 -0.000 0.000 0.342 226 C C -0.479 174.314 174.990 -0.328 0.000 1.234 226 C CA -0.950 57.989 59.018 -0.132 0.000 1.969 226 C CB -0.508 27.198 27.740 -0.057 0.000 2.346 226 C HN 0.838 nan 8.230 nan 0.000 0.525 227 Y N 0.699 121.008 120.300 0.015 0.000 2.442 227 Y HA 0.421 4.971 4.550 -0.000 0.000 0.344 227 Y C 0.469 176.381 175.900 0.021 0.000 0.976 227 Y CA -0.381 57.730 58.100 0.018 0.000 1.040 227 Y CB 1.480 39.933 38.460 -0.012 0.000 1.228 227 Y HN 0.621 nan 8.280 nan 0.000 0.451 228 S N 1.412 117.212 115.700 0.165 0.000 2.549 228 S HA -0.039 4.431 4.470 -0.000 0.000 0.283 228 S C 1.207 175.873 174.600 0.110 0.000 1.320 228 S CA -0.210 58.058 58.200 0.113 0.000 1.058 228 S CB 0.300 63.552 63.200 0.085 0.000 0.882 228 S HN 0.827 nan 8.310 nan 0.000 0.498 229 N N 2.482 121.231 118.700 0.081 0.000 2.364 229 N HA -0.048 4.692 4.740 -0.000 0.000 0.183 229 N C 0.378 175.921 175.510 0.055 0.000 1.022 229 N CA 1.162 54.250 53.050 0.063 0.000 0.883 229 N CB 0.046 38.565 38.487 0.054 0.000 0.965 229 N HN 0.688 nan 8.380 nan 0.000 0.438 230 S N -2.998 112.735 115.700 0.055 0.000 2.790 230 S HA 0.680 5.150 4.470 -0.000 0.000 0.292 230 S C 0.003 174.631 174.600 0.047 0.000 1.197 230 S CA -0.297 57.931 58.200 0.047 0.000 0.851 230 S CB 0.790 64.013 63.200 0.038 0.000 1.217 230 S HN 0.007 nan 8.310 nan 0.000 0.526 231 A N -0.037 122.805 122.820 0.038 0.000 2.308 231 A HA 0.353 4.673 4.320 -0.000 0.000 0.217 231 A C -0.145 177.454 177.584 0.025 0.000 1.216 231 A CA -0.107 51.950 52.037 0.033 0.000 0.864 231 A CB -0.722 18.296 19.000 0.030 0.000 0.902 231 A HN 0.678 nan 8.150 nan 0.000 0.499 232 D N 0.615 121.030 120.400 0.025 0.000 2.425 232 D HA 0.046 4.686 4.640 -0.000 0.000 0.247 232 D C 1.071 177.381 176.300 0.017 0.000 1.147 232 D CA 0.094 54.106 54.000 0.020 0.000 0.879 232 D CB 0.850 41.662 40.800 0.021 0.000 1.179 232 D HN 0.486 nan 8.370 nan 0.000 0.456 233 E N 1.989 122.195 120.200 0.010 0.000 2.097 233 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 233 E C 1.502 178.107 176.600 0.007 0.000 1.000 233 E CA 1.086 57.489 56.400 0.005 0.000 0.804 233 E CB 0.294 29.993 29.700 -0.001 0.000 0.740 233 E HN 0.530 nan 8.360 nan 0.000 0.454 234 E N 0.494 120.699 120.200 0.009 0.000 2.150 234 E HA -0.211 4.139 4.350 -0.000 0.000 0.193 234 E C 1.253 177.865 176.600 0.019 0.000 0.985 234 E CA 1.192 57.598 56.400 0.011 0.000 0.814 234 E CB -0.225 29.480 29.700 0.009 0.000 0.752 234 E HN 0.267 nan 8.360 nan 0.000 0.466 235 D N 1.270 121.685 120.400 0.025 0.000 2.144 235 D HA -0.010 4.630 4.640 -0.000 0.000 0.200 235 D C 2.233 178.558 176.300 0.042 0.000 0.978 235 D CA 0.804 54.825 54.000 0.035 0.000 0.833 235 D CB -0.204 40.620 40.800 0.039 0.000 0.961 235 D HN 0.273 nan 8.370 nan 0.000 0.470 236 I N 1.070 121.662 120.570 0.035 0.000 2.226 236 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 236 I C 2.421 178.566 176.117 0.046 0.000 1.100 236 I CA 1.029 62.351 61.300 0.037 0.000 1.374 236 I CB -0.187 37.824 38.000 0.018 0.000 1.057 236 I HN -0.075 nan 8.210 nan 0.000 0.413 237 A N 0.684 123.523 122.820 0.033 0.000 1.930 237 A HA -0.114 4.206 4.320 -0.000 0.000 0.217 237 A C 2.543 180.167 177.584 0.067 0.000 1.175 237 A CA 1.691 53.756 52.037 0.047 0.000 0.627 237 A CB -0.756 18.254 19.000 0.017 0.000 0.815 237 A HN 0.423 nan 8.150 nan 0.000 0.443 238 A N 0.015 122.861 122.820 0.043 0.000 1.902 238 A HA 0.143 4.463 4.320 -0.000 0.000 0.217 238 A C 2.507 180.119 177.584 0.048 0.000 1.181 238 A CA 2.089 54.146 52.037 0.033 0.000 0.623 238 A CB -1.050 17.968 19.000 0.031 0.000 0.818 238 A HN 1.078 nan 8.150 nan 0.000 0.443 239 A N -1.104 121.755 122.820 0.064 0.000 1.940 239 A HA -0.212 4.108 4.320 -0.000 0.000 0.219 239 A C 2.026 179.651 177.584 0.069 0.000 1.176 239 A CA 2.200 54.275 52.037 0.063 0.000 0.631 239 A CB -0.835 18.203 19.000 0.063 0.000 0.814 239 A HN 0.760 nan 8.150 nan 0.000 0.446 240 H N -0.408 118.658 119.070 -0.007 0.000 2.389 240 H HA 0.029 4.585 4.556 -0.000 0.000 0.299 240 H C 2.235 177.560 175.328 -0.004 0.000 1.081 240 H CA 1.753 57.795 56.048 -0.010 0.000 1.345 240 H CB -0.042 29.710 29.762 -0.016 0.000 1.393 240 H HN 0.448 nan 8.280 nan 0.000 0.520 241 R N -0.741 119.742 120.500 -0.029 0.000 2.075 241 R HA -0.100 4.240 4.340 -0.000 0.000 0.232 241 R C 2.620 178.884 176.300 -0.061 0.000 1.126 241 R CA 1.292 57.332 56.100 -0.101 0.000 0.963 241 R CB -0.412 29.828 30.300 -0.099 0.000 0.858 241 R HN 0.223 nan 8.270 nan 0.000 0.435 242 S N 0.959 116.659 115.700 -0.001 0.000 2.368 242 S HA -0.207 4.263 4.470 -0.000 0.000 0.225 242 S C 1.629 176.258 174.600 0.049 0.000 1.030 242 S CA 1.868 60.112 58.200 0.073 0.000 0.999 242 S CB -0.282 62.965 63.200 0.078 0.000 0.844 242 S HN 0.320 nan 8.310 nan 0.000 0.459 243 D N 0.004 120.390 120.400 -0.023 0.000 2.123 243 D HA -0.049 4.591 4.640 -0.000 0.000 0.196 243 D C 2.017 178.291 176.300 -0.043 0.000 0.992 243 D CA 1.519 55.485 54.000 -0.057 0.000 0.833 243 D CB -0.821 39.931 40.800 -0.078 0.000 0.954 243 D HN 0.461 nan 8.370 nan 0.000 0.455 244 G N -0.119 108.626 108.800 -0.091 0.000 2.440 244 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.218 244 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.218 244 G C 1.455 176.510 174.900 0.259 0.000 1.154 244 G CA 0.694 45.796 45.100 0.004 0.000 0.767 244 G HN 0.497 nan 8.290 nan 0.000 0.552 245 W N 1.155 122.483 121.300 0.045 0.000 2.488 245 W HA -0.055 4.605 4.660 -0.000 0.000 0.304 245 W C 2.061 178.765 176.519 0.307 0.000 1.175 245 W CA 0.678 58.143 57.345 0.200 0.000 1.365 245 W CB 0.089 29.656 29.460 0.179 0.000 1.131 245 W HN 0.142 nan 8.180 nan 0.000 0.520 246 N N 0.932 119.596 118.700 -0.059 0.000 2.166 246 N HA -0.172 4.568 4.740 -0.000 0.000 0.186 246 N C 1.039 176.243 175.510 -0.510 0.000 1.019 246 N CA 1.784 54.466 53.050 -0.613 0.000 0.856 246 N CB -0.638 37.586 38.487 -0.438 0.000 0.993 246 N HN 0.333 nan 8.380 nan 0.000 0.426 247 N N 0.003 118.605 118.700 -0.163 0.000 2.742 247 N HA 0.131 4.871 4.740 -0.000 0.000 0.233 247 N C 1.638 177.193 175.510 0.075 0.000 1.033 247 N CA 0.157 53.164 53.050 -0.071 0.000 0.993 247 N CB 0.010 38.468 38.487 -0.049 0.000 1.544 247 N HN 0.094 nan 8.380 nan 0.000 0.459 248 R N 0.503 121.082 120.500 0.131 0.000 2.115 248 R HA -0.031 4.309 4.340 -0.000 0.000 0.230 248 R C 1.994 178.449 176.300 0.258 0.000 1.111 248 R CA 0.730 56.946 56.100 0.193 0.000 0.976 248 R CB -0.123 30.268 30.300 0.152 0.000 0.870 248 R HN 0.394 nan 8.270 nan 0.000 0.445 249 W N 0.965 122.346 121.300 0.134 0.000 2.317 249 W HA -0.259 4.401 4.660 -0.000 0.000 0.318 249 W C 1.289 177.816 176.519 0.013 0.000 1.227 249 W CA 1.620 59.046 57.345 0.134 0.000 1.269 249 W CB -0.309 29.255 29.460 0.172 0.000 1.155 249 W HN 0.047 nan 8.180 nan 0.000 0.484 250 F N -0.150 119.969 119.950 0.283 0.000 2.335 250 F HA -0.033 4.494 4.527 -0.000 0.000 0.296 250 F C 2.458 178.220 175.800 -0.062 0.000 1.091 250 F CA 0.759 58.806 58.000 0.079 0.000 1.399 250 F CB -1.080 37.946 39.000 0.043 0.000 1.067 250 F HN -0.259 nan 8.300 nan 0.000 0.520 251 L N -0.155 121.116 121.223 0.080 0.000 2.017 251 L HA -0.232 4.108 4.340 -0.000 0.000 0.208 251 L C 2.038 178.823 176.870 -0.141 0.000 1.073 251 L CA 1.333 56.084 54.840 -0.147 0.000 0.745 251 L CB -0.553 41.346 42.059 -0.268 0.000 0.894 251 L HN 0.038 nan 8.230 nan 0.000 0.432 252 D N -0.035 120.384 120.400 0.032 0.000 2.117 252 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 252 D C 2.172 178.456 176.300 -0.027 0.000 0.987 252 D CA 1.474 55.523 54.000 0.083 0.000 0.829 252 D CB -0.105 40.746 40.800 0.084 0.000 0.961 252 D HN 0.331 nan 8.370 nan 0.000 0.460 253 A N 0.966 123.730 122.820 -0.094 0.000 1.858 253 A HA -0.046 4.274 4.320 -0.000 0.000 0.216 253 A C 2.306 179.924 177.584 0.055 0.000 1.190 253 A CA 2.443 54.386 52.037 -0.156 0.000 0.617 253 A CB -0.888 17.931 19.000 -0.303 0.000 0.827 253 A HN 0.240 nan 8.150 nan 0.000 0.443 254 A N -0.811 122.020 122.820 0.018 0.000 1.930 254 A HA 0.099 4.419 4.320 -0.000 0.000 0.217 254 A C 2.086 179.844 177.584 0.290 0.000 1.175 254 A CA 1.472 53.553 52.037 0.073 0.000 0.627 254 A CB -0.417 18.471 19.000 -0.187 0.000 0.815 254 A HN 0.465 nan 8.150 nan 0.000 0.443 255 L N -2.220 119.087 121.223 0.139 0.000 2.408 255 L HA 0.123 4.463 4.340 -0.000 0.000 0.215 255 L C 2.007 178.980 176.870 0.173 0.000 1.081 255 L CA 0.772 55.712 54.840 0.168 0.000 0.840 255 L CB -0.040 41.986 42.059 -0.056 0.000 1.002 255 L HN 0.235 nan 8.230 nan 0.000 0.468 256 K N -0.434 119.960 120.400 -0.010 0.000 2.425 256 K HA 0.259 4.579 4.320 -0.000 0.000 0.201 256 K C 0.981 177.153 176.600 -0.714 0.000 1.128 256 K CA 0.569 56.694 56.287 -0.270 0.000 1.000 256 K CB 1.205 33.660 32.500 -0.074 0.000 0.961 256 K HN 0.201 nan 8.250 nan 0.000 0.555 257 G N 2.721 111.166 108.800 -0.593 0.000 2.147 257 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.244 257 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.244 257 G C 0.082 174.876 174.900 -0.177 0.000 1.005 257 G CA 0.825 45.609 45.100 -0.527 0.000 0.713 257 G HN 0.395 nan 8.290 nan 0.000 0.515 258 T N -3.122 111.337 114.554 -0.158 0.000 2.883 258 T HA 0.667 5.017 4.350 -0.000 0.000 0.301 258 T C -0.710 173.868 174.700 -0.204 0.000 1.158 258 T CA -1.062 60.950 62.100 -0.146 0.000 1.007 258 T CB 2.201 70.997 68.868 -0.119 0.000 1.186 258 T HN 0.376 nan 8.240 nan 0.000 0.499 259 Y N 1.464 121.658 120.300 -0.176 0.000 2.352 259 Y HA 0.528 5.078 4.550 -0.000 0.000 0.326 259 Y C -2.053 173.707 175.900 -0.233 0.000 1.166 259 Y CA -2.526 55.313 58.100 -0.435 0.000 1.182 259 Y CB 0.806 38.828 38.460 -0.730 0.000 1.216 259 Y HN 0.465 nan 8.280 nan 0.000 0.474 260 P HA 0.026 nan 4.420 nan 0.000 0.271 260 P C 0.212 177.567 177.300 0.093 0.000 1.226 260 P CA 0.066 63.216 63.100 0.083 0.000 0.765 260 P CB 1.093 32.874 31.700 0.135 0.000 0.835 261 E N 2.661 122.895 120.200 0.057 0.000 2.118 261 E HA -0.189 4.161 4.350 -0.000 0.000 0.195 261 E C 1.387 178.006 176.600 0.032 0.000 0.992 261 E CA 1.443 57.870 56.400 0.044 0.000 0.804 261 E CB -0.305 29.408 29.700 0.022 0.000 0.741 261 E HN 0.631 nan 8.360 nan 0.000 0.458 262 D N 0.088 120.505 120.400 0.028 0.000 2.144 262 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 262 D C 1.697 177.949 176.300 -0.081 0.000 0.984 262 D CA 0.954 54.950 54.000 -0.007 0.000 0.834 262 D CB -0.229 40.589 40.800 0.030 0.000 0.955 262 D HN 0.105 nan 8.370 nan 0.000 0.465 263 M N 0.337 119.900 119.600 -0.062 0.000 2.193 263 M HA 0.031 4.511 4.480 -0.000 0.000 0.265 263 M C 2.473 178.603 176.300 -0.285 0.000 1.071 263 M CA 0.392 55.531 55.300 -0.269 0.000 1.140 263 M CB -0.631 31.952 32.600 -0.029 0.000 1.369 263 M HN 0.049 nan 8.290 nan 0.000 0.423 264 I N 0.393 121.030 120.570 0.111 0.000 2.194 264 I HA -0.325 3.845 4.170 -0.000 0.000 0.246 264 I C 2.397 178.536 176.117 0.037 0.000 1.093 264 I CA 1.477 62.877 61.300 0.167 0.000 1.355 264 I CB -1.083 37.007 38.000 0.149 0.000 1.046 264 I HN 0.396 nan 8.210 nan 0.000 0.413 265 K N 1.412 121.797 120.400 -0.025 0.000 2.025 265 K HA -0.143 4.177 4.320 -0.000 0.000 0.207 265 K C 2.207 178.759 176.600 -0.079 0.000 1.049 265 K CA 1.232 57.495 56.287 -0.038 0.000 0.933 265 K CB -0.084 32.393 32.500 -0.037 0.000 0.714 265 K HN 0.155 nan 8.250 nan 0.000 0.438 266 I N 0.557 121.018 120.570 -0.181 0.000 2.163 266 I HA -0.288 3.882 4.170 -0.000 0.000 0.243 266 I C 1.928 177.962 176.117 -0.138 0.000 1.085 266 I CA 1.220 62.379 61.300 -0.235 0.000 1.347 266 I CB -0.265 37.490 38.000 -0.409 0.000 1.044 266 I HN 0.128 nan 8.210 nan 0.000 0.408 267 F N 0.699 120.554 119.950 -0.160 0.000 2.146 267 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 267 F C 2.815 178.545 175.800 -0.118 0.000 1.096 267 F CA 1.060 58.949 58.000 -0.186 0.000 1.275 267 F CB -1.360 37.487 39.000 -0.256 0.000 1.008 267 F HN -0.019 nan 8.300 nan 0.000 0.480 268 S N -0.195 115.566 115.700 0.102 0.000 2.368 268 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 268 S C 1.569 176.178 174.600 0.015 0.000 1.029 268 S CA 1.401 59.626 58.200 0.043 0.000 0.988 268 S CB -0.361 62.856 63.200 0.028 0.000 0.838 268 S HN 0.303 nan 8.310 nan 0.000 0.462 269 D N 1.247 121.649 120.400 0.002 0.000 2.218 269 D HA -0.053 4.587 4.640 -0.000 0.000 0.204 269 D C 1.887 178.182 176.300 -0.007 0.000 0.976 269 D CA 1.410 55.404 54.000 -0.011 0.000 0.853 269 D CB -0.421 40.363 40.800 -0.026 0.000 0.939 269 D HN 0.580 nan 8.370 nan 0.000 0.481 270 T N -2.504 112.052 114.554 0.003 0.000 3.163 270 T HA 0.064 4.414 4.350 -0.000 0.000 0.252 270 T C 0.518 175.218 174.700 -0.000 0.000 1.056 270 T CA -0.402 61.701 62.100 0.005 0.000 0.947 270 T CB 0.019 68.898 68.868 0.017 0.000 1.016 270 T HN -0.094 nan 8.240 nan 0.000 0.554 271 N N 1.165 119.862 118.700 -0.004 0.000 2.714 271 N HA -0.157 4.583 4.740 -0.000 0.000 0.250 271 N C 0.591 176.078 175.510 -0.039 0.000 1.117 271 N CA 1.198 54.237 53.050 -0.018 0.000 0.719 271 N CB -1.824 36.651 38.487 -0.020 0.000 1.081 271 N HN 0.845 nan 8.380 nan 0.000 0.557 272 I N -4.337 116.203 120.570 -0.050 0.000 4.018 272 I HA 0.273 4.443 4.170 -0.000 0.000 0.337 272 I C 0.747 176.753 176.117 -0.185 0.000 1.327 272 I CA -0.396 60.829 61.300 -0.125 0.000 1.100 272 I CB 0.179 38.072 38.000 -0.178 0.000 1.025 272 I HN -0.067 nan 8.210 nan 0.000 0.396 273 M N 4.965 124.506 119.600 -0.099 0.000 2.184 273 M HA 0.444 4.924 4.480 -0.000 0.000 0.351 273 M C -2.426 173.824 176.300 -0.084 0.000 1.395 273 M CA -2.445 52.804 55.300 -0.086 0.000 1.117 273 M CB 0.091 32.709 32.600 0.030 0.000 1.708 273 M HN -0.022 nan 8.290 nan 0.000 0.468 274 P HA 0.146 nan 4.420 nan 0.000 0.274 274 P C -1.438 175.818 177.300 -0.073 0.000 1.237 274 P CA -0.359 62.690 63.100 -0.085 0.000 0.793 274 P CB 0.220 31.866 31.700 -0.089 0.000 0.977 275 E N 2.037 122.198 120.200 -0.064 0.000 2.257 275 E HA 0.344 4.694 4.350 -0.000 0.000 0.278 275 E C -0.775 175.771 176.600 -0.090 0.000 1.049 275 E CA -0.506 55.855 56.400 -0.065 0.000 0.876 275 E CB 0.150 29.822 29.700 -0.048 0.000 1.035 275 E HN 0.313 nan 8.360 nan 0.000 0.419 276 L N 3.661 124.806 121.223 -0.130 0.000 2.313 276 L HA 0.518 4.858 4.340 -0.000 0.000 0.268 276 L C -2.001 174.778 176.870 -0.152 0.000 1.010 276 L CA -2.780 51.930 54.840 -0.216 0.000 0.814 276 L CB 1.325 43.121 42.059 -0.437 0.000 1.304 276 L HN 0.536 nan 8.230 nan 0.000 0.441 277 P HA 0.083 nan 4.420 nan 0.000 0.267 277 P C -0.199 177.058 177.300 -0.072 0.000 1.200 277 P CA -0.160 62.907 63.100 -0.055 0.000 0.772 277 P CB 0.532 32.237 31.700 0.009 0.000 0.855 278 K N 1.916 122.286 120.400 -0.050 0.000 2.103 278 K HA -0.184 4.136 4.320 -0.000 0.000 0.207 278 K C 1.610 178.178 176.600 -0.055 0.000 1.048 278 K CA 1.313 57.570 56.287 -0.050 0.000 0.930 278 K CB -0.206 32.273 32.500 -0.035 0.000 0.716 278 K HN 0.548 nan 8.250 nan 0.000 0.444 279 E N 2.056 122.232 120.200 -0.041 0.000 2.265 279 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 279 E C 1.286 177.844 176.600 -0.070 0.000 0.996 279 E CA 0.682 57.060 56.400 -0.037 0.000 0.832 279 E CB -0.610 29.084 29.700 -0.009 0.000 0.756 279 E HN 0.325 nan 8.360 nan 0.000 0.491 280 L N -1.387 119.769 121.223 -0.112 0.000 5.704 280 L HA -0.353 3.987 4.340 -0.000 0.000 0.053 280 L C 1.134 177.823 176.870 -0.302 0.000 2.571 280 L CA 2.021 56.696 54.840 -0.274 0.000 1.641 280 L CB -1.233 40.630 42.059 -0.326 0.000 2.792 280 L HN 0.160 nan 8.230 nan 0.000 0.961 281 F N -0.159 119.777 119.950 -0.023 0.000 2.641 281 F HA 0.101 4.628 4.527 -0.000 0.000 0.302 281 F C 2.121 177.841 175.800 -0.133 0.000 1.098 281 F CA 0.556 58.490 58.000 -0.111 0.000 1.318 281 F CB -0.654 38.221 39.000 -0.208 0.000 1.035 281 F HN 0.458 nan 8.300 nan 0.000 0.551 282 T N -1.649 112.914 114.554 0.015 0.000 2.881 282 T HA -0.209 4.141 4.350 -0.000 0.000 0.270 282 T C 1.334 176.034 174.700 -0.000 0.000 1.068 282 T CA 1.715 63.806 62.100 -0.014 0.000 1.131 282 T CB -0.366 68.481 68.868 -0.035 0.000 0.871 282 T HN 0.574 nan 8.240 nan 0.000 0.479 283 E N 1.120 121.327 120.200 0.012 0.000 2.498 283 E HA 0.222 4.572 4.350 -0.000 0.000 0.203 283 E C 1.682 178.285 176.600 0.005 0.000 1.013 283 E CA 0.310 56.715 56.400 0.009 0.000 0.927 283 E CB 0.366 30.071 29.700 0.007 0.000 1.012 283 E HN 0.569 nan 8.360 nan 0.000 0.482 284 V N -2.102 117.812 119.914 -0.000 0.000 3.556 284 V HA 0.312 4.432 4.120 -0.000 0.000 0.287 284 V C 0.463 176.401 176.094 -0.260 0.000 1.422 284 V CA -0.679 61.595 62.300 -0.042 0.000 1.038 284 V CB -0.784 31.079 31.823 0.067 0.000 0.850 284 V HN 0.142 nan 8.190 nan 0.000 0.437 285 F N 3.197 122.846 119.950 -0.501 0.000 2.623 285 F HA 0.349 4.876 4.527 -0.000 0.000 0.383 285 F C 0.342 175.880 175.800 -0.437 0.000 1.077 285 F CA 0.610 58.102 58.000 -0.847 0.000 1.268 285 F CB 0.306 38.968 39.000 -0.564 0.000 1.053 285 F HN 0.213 nan 8.300 nan 0.000 0.571 286 E N 4.071 123.513 120.200 -1.264 0.000 2.272 286 E HA 0.183 4.533 4.350 -0.000 0.000 0.269 286 E C -0.612 175.408 176.600 -0.968 0.000 0.877 286 E CA -0.784 55.161 56.400 -0.758 0.000 0.755 286 E CB 1.848 31.374 29.700 -0.290 0.000 1.192 286 E HN 0.491 nan 8.360 nan 0.000 0.422 287 T N 1.836 116.032 114.554 -0.597 0.000 2.870 287 T HA 0.184 4.534 4.350 -0.000 0.000 0.300 287 T C 0.371 174.983 174.700 -0.146 0.000 0.989 287 T CA 0.117 62.054 62.100 -0.270 0.000 1.139 287 T CB 0.501 69.346 68.868 -0.039 0.000 0.920 287 T HN 0.212 nan 8.240 nan 0.000 0.537 288 S N 2.102 117.759 115.700 -0.072 0.000 2.601 288 S HA 0.134 4.604 4.470 -0.000 0.000 0.271 288 S C 1.102 175.672 174.600 -0.051 0.000 1.305 288 S CA -0.879 57.264 58.200 -0.095 0.000 1.022 288 S CB 0.847 63.968 63.200 -0.132 0.000 0.940 288 S HN 0.660 nan 8.310 nan 0.000 0.525 289 D N 0.431 120.800 120.400 -0.052 0.000 2.234 289 D HA 0.108 4.748 4.640 -0.000 0.000 0.205 289 D C 0.177 176.619 176.300 0.237 0.000 0.962 289 D CA 1.061 55.126 54.000 0.108 0.000 0.855 289 D CB 0.094 41.015 40.800 0.201 0.000 0.951 289 D HN 0.538 nan 8.370 nan 0.000 0.500 290 F N -1.054 118.954 119.950 0.097 0.000 2.713 290 F HA 0.504 5.031 4.527 -0.000 0.000 0.311 290 F C -1.792 174.066 175.800 0.097 0.000 1.141 290 F CA -1.652 56.433 58.000 0.143 0.000 0.939 290 F CB 1.085 40.258 39.000 0.288 0.000 1.325 290 F HN -0.313 nan 8.300 nan 0.000 0.453 291 L N 2.318 123.712 121.223 0.285 0.000 2.322 291 L HA 0.899 5.239 4.340 -0.000 0.000 0.281 291 L C -0.183 176.894 176.870 0.345 0.000 1.014 291 L CA -0.301 54.618 54.840 0.132 0.000 0.815 291 L CB 1.521 43.603 42.059 0.037 0.000 1.247 291 L HN 0.970 nan 8.230 nan 0.000 0.421 292 G N 5.906 114.860 108.800 0.256 0.000 2.338 292 G HA2 0.583 4.543 3.960 -0.000 0.000 0.298 292 G HA3 0.583 4.543 3.960 -0.000 0.000 0.298 292 G C -0.781 174.167 174.900 0.080 0.000 1.140 292 G CA -0.442 44.802 45.100 0.241 0.000 0.860 292 G HN 0.623 nan 8.290 nan 0.000 0.470 293 I N 2.173 122.781 120.570 0.064 0.000 2.406 293 I HA 0.225 4.395 4.170 -0.000 0.000 0.290 293 I C -0.867 175.239 176.117 -0.017 0.000 0.999 293 I CA -1.014 60.290 61.300 0.006 0.000 1.124 293 I CB 1.984 39.984 38.000 -0.000 0.000 1.289 293 I HN 0.253 nan 8.210 nan 0.000 0.441 294 N N 6.158 124.840 118.700 -0.032 0.000 2.469 294 N HA 0.306 5.046 4.740 -0.000 0.000 0.253 294 N C -1.336 174.139 175.510 -0.059 0.000 0.970 294 N CA -0.395 52.617 53.050 -0.064 0.000 0.940 294 N CB 1.208 39.689 38.487 -0.011 0.000 1.128 294 N HN 0.455 nan 8.380 nan 0.000 0.503 295 Y N 1.922 122.039 120.300 -0.305 0.000 2.391 295 Y HA 0.372 4.922 4.550 -0.000 0.000 0.341 295 Y C -0.630 175.049 175.900 -0.368 0.000 0.965 295 Y CA -0.540 57.436 58.100 -0.207 0.000 1.067 295 Y CB 0.932 39.340 38.460 -0.087 0.000 1.199 295 Y HN 0.536 nan 8.280 nan 0.000 0.450 296 Y N 1.843 121.695 120.300 -0.747 0.000 2.652 296 Y HA 0.317 4.867 4.550 -0.000 0.000 0.274 296 Y C 0.811 176.448 175.900 -0.438 0.000 1.148 296 Y CA 0.426 58.317 58.100 -0.349 0.000 1.219 296 Y CB 1.344 39.708 38.460 -0.160 0.000 1.337 296 Y HN 0.607 nan 8.280 nan 0.000 0.490 297 T N -0.224 113.909 114.554 -0.701 0.000 2.693 297 T HA 0.474 4.824 4.350 -0.000 0.000 0.304 297 T C -1.629 173.010 174.700 -0.102 0.000 1.471 297 T CA -0.936 61.047 62.100 -0.195 0.000 0.993 297 T CB 1.241 70.090 68.868 -0.033 0.000 1.554 297 T HN 0.219 nan 8.240 nan 0.000 0.496 298 R N 0.903 121.491 120.500 0.147 0.000 2.797 298 R HA 0.835 5.175 4.340 -0.000 0.000 0.251 298 R C -0.993 175.345 176.300 0.063 0.000 1.107 298 R CA -0.927 55.285 56.100 0.186 0.000 1.084 298 R CB 0.827 31.246 30.300 0.198 0.000 1.205 298 R HN 0.380 nan 8.270 nan 0.000 0.515 299 Q N 0.754 120.613 119.800 0.098 0.000 2.321 299 Q HA 0.379 4.719 4.340 -0.000 0.000 0.270 299 Q C -1.157 174.915 176.000 0.119 0.000 1.032 299 Q CA -0.930 54.915 55.803 0.071 0.000 0.784 299 Q CB 2.614 31.381 28.738 0.048 0.000 1.264 299 Q HN 0.439 nan 8.270 nan 0.000 0.448 300 V N 2.535 122.499 119.914 0.084 0.000 2.435 300 V HA 0.535 4.655 4.120 -0.000 0.000 0.290 300 V C -0.122 176.023 176.094 0.085 0.000 1.030 300 V CA -0.617 61.737 62.300 0.091 0.000 0.881 300 V CB 1.832 33.676 31.823 0.036 0.000 0.983 300 V HN 0.512 nan 8.190 nan 0.000 0.445 301 V N 5.456 125.424 119.914 0.090 0.000 2.735 301 V HA 0.630 4.750 4.120 -0.000 0.000 0.310 301 V C -0.287 175.848 176.094 0.069 0.000 1.061 301 V CA -0.916 61.432 62.300 0.079 0.000 0.913 301 V CB 2.085 33.954 31.823 0.077 0.000 1.005 301 V HN 0.999 nan 8.190 nan 0.000 0.428 302 K N 1.576 122.013 120.400 0.062 0.000 2.395 302 K HA 0.632 4.952 4.320 -0.000 0.000 0.247 302 K C -0.600 176.028 176.600 0.045 0.000 0.973 302 K CA -0.930 55.388 56.287 0.052 0.000 0.828 302 K CB 1.877 34.406 32.500 0.048 0.000 1.272 302 K HN 0.437 nan 8.250 nan 0.000 0.439 303 N N 1.364 120.086 118.700 0.036 0.000 2.492 303 N HA 0.037 4.777 4.740 -0.000 0.000 0.262 303 N C -1.197 174.330 175.510 0.029 0.000 1.202 303 N CA 0.242 53.309 53.050 0.027 0.000 0.926 303 N CB 0.360 38.859 38.487 0.020 0.000 1.078 303 N HN 0.714 nan 8.380 nan 0.000 0.454 304 N N 1.131 119.847 118.700 0.026 0.000 2.629 304 N HA 0.043 4.783 4.740 -0.000 0.000 0.277 304 N C -0.201 175.321 175.510 0.020 0.000 1.188 304 N CA -0.336 52.730 53.050 0.028 0.000 0.835 304 N CB 0.749 39.261 38.487 0.041 0.000 1.420 304 N HN 0.518 nan 8.380 nan 0.000 0.542 305 S N 1.992 117.700 115.700 0.013 0.000 2.500 305 S HA -0.038 4.432 4.470 -0.000 0.000 0.239 305 S C 0.730 175.336 174.600 0.010 0.000 0.989 305 S CA 0.872 59.075 58.200 0.005 0.000 0.951 305 S CB -0.075 63.127 63.200 0.002 0.000 0.759 305 S HN 0.652 nan 8.310 nan 0.000 0.523 306 E N 0.709 120.922 120.200 0.022 0.000 2.474 306 E HA 0.410 4.760 4.350 -0.000 0.000 0.195 306 E C 0.589 177.217 176.600 0.048 0.000 1.039 306 E CA 0.078 56.495 56.400 0.029 0.000 0.881 306 E CB 0.547 30.264 29.700 0.027 0.000 0.970 306 E HN 0.679 nan 8.360 nan 0.000 0.486 307 A N 0.933 123.787 122.820 0.056 0.000 2.269 307 A HA 0.381 4.701 4.320 -0.000 0.000 0.319 307 A C -0.493 177.164 177.584 0.121 0.000 1.110 307 A CA -0.624 51.471 52.037 0.098 0.000 0.847 307 A CB 0.275 19.335 19.000 0.100 0.000 1.161 307 A HN 0.211 nan 8.150 nan 0.000 0.497 308 F N 2.594 122.559 119.950 0.026 0.000 2.612 308 F HA 0.182 4.709 4.527 -0.000 0.000 0.389 308 F C 1.376 177.186 175.800 0.016 0.000 1.055 308 F CA 0.631 58.641 58.000 0.016 0.000 1.232 308 F CB -0.376 38.646 39.000 0.036 0.000 1.044 308 F HN 0.770 nan 8.300 nan 0.000 0.560 309 I N 3.512 123.703 120.570 -0.630 0.000 6.267 309 I HA -0.298 3.872 4.170 -0.000 0.000 0.126 309 I C 0.757 176.729 176.117 -0.242 0.000 1.812 309 I CA 0.695 61.664 61.300 -0.552 0.000 2.110 309 I CB -2.226 35.298 38.000 -0.793 0.000 3.441 309 I HN 1.347 nan 8.210 nan 0.000 0.191 310 G N 0.396 109.120 108.800 -0.127 0.000 2.321 310 G HA2 0.057 4.017 3.960 -0.000 0.000 0.287 310 G HA3 0.057 4.017 3.960 -0.000 0.000 0.287 310 G C 0.203 175.094 174.900 -0.016 0.000 1.018 310 G CA 0.407 45.477 45.100 -0.050 0.000 0.855 310 G HN 2.250 nan 8.290 nan 0.000 0.507 311 A N -0.555 122.268 122.820 0.006 0.000 2.374 311 A HA 0.811 5.131 4.320 -0.000 0.000 0.305 311 A C -0.297 177.342 177.584 0.092 0.000 1.053 311 A CA -0.117 51.947 52.037 0.045 0.000 0.726 311 A CB 1.499 20.524 19.000 0.043 0.000 1.229 311 A HN 0.536 nan 8.150 nan 0.000 0.431 312 E N 1.893 122.144 120.200 0.085 0.000 2.210 312 E HA 0.523 4.873 4.350 -0.000 0.000 0.266 312 E C -0.177 176.480 176.600 0.095 0.000 0.883 312 E CA -0.472 55.985 56.400 0.096 0.000 0.761 312 E CB 1.405 31.151 29.700 0.076 0.000 1.156 312 E HN 0.753 nan 8.360 nan 0.000 0.412 313 S N 1.973 117.738 115.700 0.109 0.000 2.580 313 S HA 0.384 4.854 4.470 -0.000 0.000 0.274 313 S C -0.081 174.570 174.600 0.086 0.000 1.329 313 S CA -0.775 57.486 58.200 0.101 0.000 1.036 313 S CB 1.412 64.681 63.200 0.116 0.000 0.919 313 S HN 0.267 nan 8.310 nan 0.000 0.515 314 V N 1.906 121.865 119.914 0.076 0.000 2.459 314 V HA 0.679 4.799 4.120 -0.000 0.000 0.295 314 V C 0.474 176.608 176.094 0.067 0.000 1.029 314 V CA -0.817 61.523 62.300 0.066 0.000 0.874 314 V CB 1.248 33.105 31.823 0.056 0.000 0.985 314 V HN 1.174 nan 8.190 nan 0.000 0.438 315 A N 6.962 129.824 122.820 0.069 0.000 2.354 315 A HA 0.675 4.995 4.320 -0.000 0.000 0.281 315 A C -0.047 177.576 177.584 0.066 0.000 1.174 315 A CA -0.311 51.771 52.037 0.075 0.000 0.828 315 A CB 0.023 19.068 19.000 0.075 0.000 1.099 315 A HN 0.681 nan 8.150 nan 0.000 0.516 316 M N 2.045 121.686 119.600 0.069 0.000 2.318 316 M HA 0.198 4.678 4.480 -0.000 0.000 0.347 316 M C -0.249 176.097 176.300 0.077 0.000 1.175 316 M CA -0.864 54.473 55.300 0.062 0.000 1.075 316 M CB 1.070 33.699 32.600 0.048 0.000 1.614 316 M HN 0.729 nan 8.290 nan 0.000 0.456 317 D N 3.658 124.100 120.400 0.069 0.000 2.508 317 D HA 0.238 4.878 4.640 -0.000 0.000 0.224 317 D C -1.037 175.314 176.300 0.086 0.000 1.171 317 D CA 0.340 54.383 54.000 0.073 0.000 1.006 317 D CB -0.044 40.792 40.800 0.060 0.000 1.073 317 D HN 0.396 nan 8.370 nan 0.000 0.513 318 N N 2.533 121.297 118.700 0.107 0.000 2.708 318 N HA 0.355 5.095 4.740 -0.000 0.000 0.257 318 N C -2.691 172.908 175.510 0.149 0.000 1.373 318 N CA -1.082 52.046 53.050 0.130 0.000 0.843 318 N CB 1.444 40.027 38.487 0.160 0.000 1.503 318 N HN 0.095 nan 8.380 nan 0.000 0.504 319 P HA 0.127 nan 4.420 nan 0.000 0.266 319 P C -0.522 176.918 177.300 0.232 0.000 1.195 319 P CA 0.342 63.553 63.100 0.183 0.000 0.768 319 P CB 0.519 32.331 31.700 0.186 0.000 0.838 320 K N -0.394 120.140 120.400 0.223 0.000 2.466 320 K HA 0.681 5.001 4.320 -0.000 0.000 0.260 320 K C -0.259 176.445 176.600 0.174 0.000 1.011 320 K CA -0.872 55.546 56.287 0.218 0.000 0.871 320 K CB 1.207 33.809 32.500 0.169 0.000 1.404 320 K HN 0.417 nan 8.250 nan 0.000 0.450 321 T N -1.746 112.820 114.554 0.020 0.000 2.833 321 T HA 0.143 4.493 4.350 -0.000 0.000 0.292 321 T C 0.865 175.368 174.700 -0.328 0.000 1.031 321 T CA -0.166 61.717 62.100 -0.362 0.000 0.937 321 T CB 0.672 69.143 68.868 -0.661 0.000 1.256 321 T HN 0.636 nan 8.240 nan 0.000 0.551 322 E N -0.278 119.620 120.200 -0.504 0.000 2.409 322 E HA 0.061 4.411 4.350 -0.000 0.000 0.198 322 E C 1.708 178.071 176.600 -0.395 0.000 1.024 322 E CA 0.617 56.814 56.400 -0.338 0.000 0.861 322 E CB -0.368 29.153 29.700 -0.298 0.000 0.788 322 E HN 0.482 nan 8.360 nan 0.000 0.521 323 M N -1.492 117.734 119.600 -0.623 0.000 2.619 323 M HA 0.175 4.655 4.480 -0.000 0.000 0.251 323 M C 1.289 177.262 176.300 -0.544 0.000 1.106 323 M CA 1.007 55.822 55.300 -0.809 0.000 1.086 323 M CB -0.463 31.034 32.600 -1.838 0.000 1.465 323 M HN 0.226 nan 8.290 nan 0.000 0.506 324 G N -0.410 108.230 108.800 -0.268 0.000 2.159 324 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.256 324 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.256 324 G C -0.507 174.502 174.900 0.182 0.000 0.977 324 G CA -0.233 44.856 45.100 -0.019 0.000 0.652 324 G HN 0.420 nan 8.290 nan 0.000 0.531 325 W N 1.590 122.908 121.300 0.031 0.000 2.322 325 W HA 0.597 5.256 4.660 -0.000 0.000 0.307 325 W C 0.678 177.274 176.519 0.129 0.000 1.220 325 W CA -1.950 55.440 57.345 0.075 0.000 1.210 325 W CB 0.287 29.793 29.460 0.076 0.000 1.223 325 W HN 0.332 nan 8.180 nan 0.000 0.511 326 E N 2.536 122.959 120.200 0.371 0.000 2.452 326 E HA 0.040 4.390 4.350 -0.000 0.000 0.261 326 E C -0.398 176.463 176.600 0.436 0.000 0.987 326 E CA -0.075 56.522 56.400 0.328 0.000 0.926 326 E CB 0.513 30.358 29.700 0.241 0.000 0.934 326 E HN 0.332 nan 8.360 nan 0.000 0.452 327 I N 5.486 126.328 120.570 0.452 0.000 2.322 327 I HA 0.030 4.200 4.170 -0.000 0.000 0.292 327 I C -0.667 175.742 176.117 0.486 0.000 1.060 327 I CA 0.025 61.656 61.300 0.553 0.000 1.309 327 I CB 0.175 38.500 38.000 0.541 0.000 1.415 327 I HN 0.528 nan 8.210 nan 0.000 0.492 328 Y N 9.526 130.046 120.300 0.365 0.000 2.513 328 Y HA 0.308 4.858 4.550 -0.000 0.000 0.341 328 Y C -1.916 174.098 175.900 0.190 0.000 1.075 328 Y CA -1.821 56.423 58.100 0.240 0.000 1.190 328 Y CB 0.877 39.481 38.460 0.240 0.000 1.111 328 Y HN 0.410 nan 8.280 nan 0.000 0.644 329 P HA -0.224 nan 4.420 nan 0.000 0.218 329 P C 1.257 178.336 177.300 -0.367 0.000 1.149 329 P CA 1.231 63.903 63.100 -0.712 0.000 0.817 329 P CB 0.555 31.779 31.700 -0.795 0.000 0.785 330 Q N 0.743 120.276 119.800 -0.445 0.000 2.226 330 Q HA -0.066 4.274 4.340 -0.000 0.000 0.204 330 Q C 2.278 178.309 176.000 0.052 0.000 0.975 330 Q CA 1.954 57.607 55.803 -0.249 0.000 0.866 330 Q CB -1.569 26.952 28.738 -0.361 0.000 0.915 330 Q HN 0.237 nan 8.270 nan 0.000 0.440 331 G N 0.359 109.302 108.800 0.238 0.000 2.450 331 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.220 331 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.220 331 G C 1.263 176.076 174.900 -0.144 0.000 1.130 331 G CA 0.976 46.348 45.100 0.453 0.000 0.760 331 G HN 0.434 nan 8.290 nan 0.000 0.557 332 L N -0.835 120.104 121.223 -0.473 0.000 2.095 332 L HA 0.160 4.500 4.340 -0.000 0.000 0.204 332 L C 2.448 179.188 176.870 -0.216 0.000 1.080 332 L CA 1.414 55.864 54.840 -0.649 0.000 0.759 332 L CB -0.781 40.992 42.059 -0.477 0.000 0.914 332 L HN 0.324 nan 8.230 nan 0.000 0.439 333 Y N 0.441 120.641 120.300 -0.167 0.000 2.145 333 Y HA -0.275 4.275 4.550 -0.000 0.000 0.286 333 Y C 2.193 178.071 175.900 -0.036 0.000 1.145 333 Y CA 2.159 60.212 58.100 -0.078 0.000 1.148 333 Y CB -0.228 38.197 38.460 -0.058 0.000 0.981 333 Y HN 0.301 nan 8.280 nan 0.000 0.507 334 D N 0.213 120.678 120.400 0.108 0.000 2.117 334 D HA -0.194 4.446 4.640 -0.000 0.000 0.197 334 D C 2.132 178.402 176.300 -0.049 0.000 0.987 334 D CA 1.495 55.542 54.000 0.078 0.000 0.829 334 D CB -0.610 40.338 40.800 0.248 0.000 0.961 334 D HN 0.412 nan 8.370 nan 0.000 0.460 335 L N 0.541 121.719 121.223 -0.075 0.000 2.017 335 L HA -0.100 4.240 4.340 -0.000 0.000 0.208 335 L C 2.215 179.031 176.870 -0.089 0.000 1.073 335 L CA 1.367 56.159 54.840 -0.080 0.000 0.745 335 L CB -0.569 41.423 42.059 -0.112 0.000 0.894 335 L HN 0.009 nan 8.230 nan 0.000 0.432 336 L N -0.749 120.387 121.223 -0.145 0.000 2.012 336 L HA -0.260 4.080 4.340 -0.000 0.000 0.210 336 L C 2.593 179.396 176.870 -0.112 0.000 1.073 336 L CA 2.128 56.892 54.840 -0.126 0.000 0.748 336 L CB -1.322 40.643 42.059 -0.156 0.000 0.891 336 L HN 0.537 nan 8.230 nan 0.000 0.431 337 T N -2.608 111.808 114.554 -0.231 0.000 2.746 337 T HA -0.237 4.113 4.350 -0.000 0.000 0.267 337 T C 2.068 176.752 174.700 -0.026 0.000 1.039 337 T CA 0.846 62.847 62.100 -0.165 0.000 1.142 337 T CB -0.357 68.298 68.868 -0.355 0.000 0.866 337 T HN 0.199 nan 8.240 nan 0.000 0.444 338 R N 1.447 121.928 120.500 -0.032 0.000 2.073 338 R HA 0.010 4.350 4.340 -0.000 0.000 0.234 338 R C 2.426 178.773 176.300 0.079 0.000 1.134 338 R CA 1.502 57.610 56.100 0.013 0.000 0.952 338 R CB -0.773 29.533 30.300 0.009 0.000 0.850 338 R HN 0.560 nan 8.270 nan 0.000 0.433 339 I N 0.031 120.670 120.570 0.115 0.000 2.226 339 I HA -0.278 3.892 4.170 -0.000 0.000 0.245 339 I C 2.548 178.805 176.117 0.233 0.000 1.100 339 I CA 1.616 63.051 61.300 0.226 0.000 1.374 339 I CB -0.518 37.557 38.000 0.124 0.000 1.057 339 I HN 0.312 nan 8.210 nan 0.000 0.413 340 H N 1.547 120.646 119.070 0.048 0.000 2.321 340 H HA -0.117 4.439 4.556 -0.000 0.000 0.300 340 H C 2.370 177.714 175.328 0.027 0.000 1.087 340 H CA 1.861 57.928 56.048 0.032 0.000 1.319 340 H CB 0.040 29.794 29.762 -0.012 0.000 1.379 340 H HN 0.133 nan 8.280 nan 0.000 0.501 341 R N -0.288 120.171 120.500 -0.069 0.000 2.073 341 R HA -0.062 4.278 4.340 -0.000 0.000 0.229 341 R C 1.560 177.772 176.300 -0.146 0.000 1.120 341 R CA 1.444 57.452 56.100 -0.153 0.000 0.967 341 R CB 0.018 30.267 30.300 -0.085 0.000 0.862 341 R HN 0.383 nan 8.270 nan 0.000 0.436 342 D N -1.027 119.296 120.400 -0.128 0.000 2.277 342 D HA -0.011 4.629 4.640 -0.000 0.000 0.208 342 D C -0.291 175.657 176.300 -0.586 0.000 0.962 342 D CA 1.083 54.875 54.000 -0.347 0.000 0.865 342 D CB 0.207 40.750 40.800 -0.428 0.000 0.939 342 D HN 0.102 nan 8.370 nan 0.000 0.510 343 Y N -0.540 119.742 120.300 -0.030 0.000 2.536 343 Y HA 0.552 5.102 4.550 -0.000 0.000 0.347 343 Y C 1.103 176.991 175.900 -0.020 0.000 1.000 343 Y CA -1.455 56.637 58.100 -0.013 0.000 1.051 343 Y CB 1.500 39.967 38.460 0.013 0.000 1.259 343 Y HN -0.240 nan 8.280 nan 0.000 0.468 344 G N 1.090 109.972 108.800 0.136 0.000 2.614 344 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.239 344 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.239 344 G C -0.329 174.636 174.900 0.108 0.000 1.240 344 G CA -0.700 44.447 45.100 0.077 0.000 0.842 344 G HN 0.647 nan 8.290 nan 0.000 0.584 345 N N -0.429 118.323 118.700 0.087 0.000 2.236 345 N HA -0.008 4.732 4.740 -0.000 0.000 0.274 345 N C -0.308 175.277 175.510 0.124 0.000 1.339 345 N CA 0.653 53.776 53.050 0.122 0.000 0.845 345 N CB 0.507 39.056 38.487 0.105 0.000 1.091 345 N HN 0.508 nan 8.380 nan 0.000 0.489 346 I N 1.034 121.687 120.570 0.137 0.000 2.692 346 I HA 0.173 4.343 4.170 -0.000 0.000 0.293 346 I C -1.010 175.181 176.117 0.123 0.000 1.200 346 I CA -0.883 60.493 61.300 0.126 0.000 1.036 346 I CB 1.683 39.753 38.000 0.116 0.000 1.258 346 I HN 0.190 nan 8.210 nan 0.000 0.421 347 D N 7.235 127.715 120.400 0.134 0.000 2.488 347 D HA 0.290 4.930 4.640 -0.000 0.000 0.238 347 D C -0.566 175.801 176.300 0.112 0.000 1.138 347 D CA 0.692 54.746 54.000 0.091 0.000 0.873 347 D CB 0.826 41.709 40.800 0.137 0.000 1.183 347 D HN 0.318 nan 8.370 nan 0.000 0.458 348 L N 2.377 123.579 121.223 -0.036 0.000 2.334 348 L HA 0.463 4.803 4.340 -0.000 0.000 0.276 348 L C -0.789 175.948 176.870 -0.222 0.000 1.014 348 L CA -0.936 53.902 54.840 -0.003 0.000 0.815 348 L CB 1.055 43.113 42.059 -0.001 0.000 1.268 348 L HN 0.307 nan 8.230 nan 0.000 0.428 349 Y N 1.941 122.274 120.300 0.056 0.000 2.442 349 Y HA 0.436 4.986 4.550 -0.000 0.000 0.344 349 Y C -0.087 175.822 175.900 0.015 0.000 0.976 349 Y CA -0.525 57.580 58.100 0.008 0.000 1.040 349 Y CB 2.197 40.624 38.460 -0.054 0.000 1.228 349 Y HN 0.362 nan 8.280 nan 0.000 0.451 350 I N 3.204 123.835 120.570 0.102 0.000 2.347 350 I HA 0.043 4.213 4.170 -0.000 0.000 0.294 350 I C 0.947 177.139 176.117 0.126 0.000 1.090 350 I CA 0.210 61.477 61.300 -0.054 0.000 1.314 350 I CB 0.792 38.494 38.000 -0.498 0.000 1.423 350 I HN 0.817 nan 8.210 nan 0.000 0.503 351 T N 1.547 116.161 114.554 0.100 0.000 3.081 351 T HA 0.203 4.553 4.350 -0.000 0.000 0.255 351 T C 0.474 175.253 174.700 0.130 0.000 1.113 351 T CA 0.234 62.370 62.100 0.061 0.000 1.082 351 T CB -0.001 68.830 68.868 -0.061 0.000 0.939 351 T HN 0.554 nan 8.240 nan 0.000 0.506 352 E N 0.511 120.762 120.200 0.085 0.000 2.354 352 E HA 0.556 4.906 4.350 -0.000 0.000 0.283 352 E C -1.626 174.902 176.600 -0.119 0.000 0.938 352 E CA -0.837 55.643 56.400 0.133 0.000 0.777 352 E CB 1.764 31.542 29.700 0.130 0.000 1.222 352 E HN 0.208 nan 8.360 nan 0.000 0.423 353 N N 1.044 119.745 118.700 0.003 0.000 2.431 353 N HA 0.674 5.414 4.740 -0.000 0.000 0.275 353 N C -1.235 174.445 175.510 0.282 0.000 1.091 353 N CA -0.066 52.921 53.050 -0.105 0.000 0.922 353 N CB 2.170 40.650 38.487 -0.011 0.000 1.666 353 N HN 0.672 nan 8.380 nan 0.000 0.484 354 G N 0.506 109.538 108.800 0.387 0.000 2.321 354 G HA2 0.768 4.728 3.960 -0.000 0.000 0.296 354 G HA3 0.768 4.728 3.960 -0.000 0.000 0.296 354 G C -1.951 173.145 174.900 0.326 0.000 1.287 354 G CA -0.028 45.376 45.100 0.506 0.000 0.846 354 G HN 1.004 nan 8.290 nan 0.000 0.508 355 A N -1.503 121.400 122.820 0.138 0.000 2.589 355 A HA 0.970 5.290 4.320 -0.000 0.000 0.296 355 A C -0.356 176.718 177.584 -0.850 0.000 1.062 355 A CA 0.343 52.106 52.037 -0.457 0.000 0.686 355 A CB 1.250 19.648 19.000 -1.005 0.000 1.282 355 A HN 2.455 nan 8.150 nan 0.000 0.404 356 A N 1.105 123.042 122.820 -1.471 0.000 2.260 356 A HA 0.810 5.130 4.320 -0.000 0.000 0.308 356 A C -0.996 175.959 177.584 -1.048 0.000 1.254 356 A CA -0.019 51.230 52.037 -1.313 0.000 0.874 356 A CB -0.294 17.860 19.000 -1.411 0.000 1.153 356 A HN 0.835 nan 8.150 nan 0.000 0.527 357 F N 0.546 120.319 119.950 -0.294 0.000 2.629 357 F HA 0.380 4.907 4.527 -0.000 0.000 0.316 357 F C 0.331 176.071 175.800 -0.100 0.000 1.081 357 F CA -1.047 56.856 58.000 -0.161 0.000 0.954 357 F CB 1.663 40.601 39.000 -0.104 0.000 1.337 357 F HN 0.534 nan 8.300 nan 0.000 0.474 358 N N 2.141 120.939 118.700 0.164 0.000 2.508 358 N HA 0.078 4.818 4.740 -0.000 0.000 0.253 358 N C -1.441 174.127 175.510 0.097 0.000 1.145 358 N CA 0.052 53.158 53.050 0.093 0.000 0.973 358 N CB -0.437 38.093 38.487 0.071 0.000 1.305 358 N HN 0.403 nan 8.380 nan 0.000 0.506 359 D N 3.041 123.509 120.400 0.113 0.000 2.168 359 D HA 0.389 5.029 4.640 -0.000 0.000 0.246 359 D C 0.446 176.818 176.300 0.120 0.000 1.050 359 D CA -0.133 53.937 54.000 0.116 0.000 0.857 359 D CB 1.438 42.334 40.800 0.161 0.000 1.169 359 D HN 0.542 nan 8.370 nan 0.000 0.453 360 M N -1.475 118.122 119.600 -0.005 0.000 2.569 360 M HA 0.462 4.942 4.480 -0.000 0.000 0.279 360 M C -1.295 174.863 176.300 -0.237 0.000 1.253 360 M CA -1.158 54.072 55.300 -0.116 0.000 0.867 360 M CB 1.634 34.219 32.600 -0.024 0.000 1.727 360 M HN -0.148 nan 8.290 nan 0.000 0.467 361 V N 3.660 123.368 119.914 -0.343 0.000 2.521 361 V HA 0.157 4.277 4.120 -0.000 0.000 0.286 361 V C 0.236 176.257 176.094 -0.122 0.000 1.034 361 V CA -0.400 61.753 62.300 -0.245 0.000 1.045 361 V CB 0.248 31.924 31.823 -0.245 0.000 0.974 361 V HN 0.996 nan 8.190 nan 0.000 0.480 362 N N 5.909 124.558 118.700 -0.086 0.000 2.476 362 N HA 0.195 4.935 4.740 -0.000 0.000 0.287 362 N C 1.202 176.686 175.510 -0.044 0.000 1.262 362 N CA -0.651 52.367 53.050 -0.054 0.000 0.980 362 N CB 0.347 38.810 38.487 -0.040 0.000 1.163 362 N HN 0.567 nan 8.380 nan 0.000 0.592 363 R N -1.370 119.111 120.500 -0.032 0.000 2.200 363 R HA -0.063 4.277 4.340 -0.000 0.000 0.234 363 R C -0.529 175.756 176.300 -0.025 0.000 1.127 363 R CA 1.396 57.481 56.100 -0.026 0.000 0.989 363 R CB -0.405 29.882 30.300 -0.021 0.000 0.869 363 R HN 0.457 nan 8.270 nan 0.000 0.459 364 D N 0.144 120.529 120.400 -0.026 0.000 2.342 364 D HA 0.134 4.774 4.640 -0.000 0.000 0.221 364 D C 0.740 177.026 176.300 -0.024 0.000 1.101 364 D CA 0.784 54.770 54.000 -0.024 0.000 0.837 364 D CB 0.778 41.564 40.800 -0.022 0.000 0.938 364 D HN 0.523 nan 8.370 nan 0.000 0.508 365 G N 1.296 110.078 108.800 -0.031 0.000 2.153 365 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.252 365 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.252 365 G C 0.297 175.181 174.900 -0.026 0.000 0.994 365 G CA 0.154 45.234 45.100 -0.032 0.000 0.698 365 G HN 0.308 nan 8.290 nan 0.000 0.521 366 K N -0.678 119.705 120.400 -0.027 0.000 2.156 366 K HA 0.667 4.987 4.320 -0.000 0.000 0.250 366 K C -0.272 176.307 176.600 -0.036 0.000 0.955 366 K CA -0.898 55.385 56.287 -0.007 0.000 0.855 366 K CB 2.658 35.161 32.500 0.005 0.000 1.101 366 K HN 0.011 nan 8.250 nan 0.000 0.434 367 V N 3.106 123.013 119.914 -0.011 0.000 2.284 367 V HA 0.097 4.217 4.120 -0.000 0.000 0.274 367 V C -0.469 175.636 176.094 0.018 0.000 1.023 367 V CA -0.638 61.643 62.300 -0.033 0.000 0.808 367 V CB 0.901 32.692 31.823 -0.054 0.000 1.035 367 V HN 0.650 nan 8.190 nan 0.000 0.445 368 E N 3.796 123.997 120.200 0.002 0.000 1.979 368 E HA 0.106 4.456 4.350 -0.000 0.000 0.285 368 E C 0.102 176.695 176.600 -0.012 0.000 1.188 368 E CA -0.222 56.182 56.400 0.008 0.000 1.214 368 E CB 0.260 29.957 29.700 -0.006 0.000 1.210 368 E HN 0.785 nan 8.360 nan 0.000 0.477 369 D N 1.027 121.428 120.400 0.001 0.000 2.713 369 D HA -0.034 4.606 4.640 -0.000 0.000 0.229 369 D C 0.882 177.131 176.300 -0.084 0.000 1.136 369 D CA -0.302 53.679 54.000 -0.032 0.000 1.010 369 D CB 0.630 41.446 40.800 0.026 0.000 1.084 369 D HN 0.045 nan 8.370 nan 0.000 0.495 370 E N 1.577 121.710 120.200 -0.111 0.000 2.153 370 E HA -0.216 4.134 4.350 -0.000 0.000 0.194 370 E C 1.084 177.554 176.600 -0.216 0.000 0.988 370 E CA 1.127 57.448 56.400 -0.132 0.000 0.811 370 E CB -0.055 29.582 29.700 -0.104 0.000 0.746 370 E HN 0.231 nan 8.360 nan 0.000 0.466 371 N N 0.272 118.736 118.700 -0.393 0.000 2.166 371 N HA -0.162 4.578 4.740 -0.000 0.000 0.186 371 N C 1.755 176.951 175.510 -0.524 0.000 1.019 371 N CA 1.296 53.937 53.050 -0.682 0.000 0.856 371 N CB -0.373 37.228 38.487 -1.477 0.000 0.993 371 N HN 0.228 nan 8.380 nan 0.000 0.426 372 R N 0.776 121.079 120.500 -0.329 0.000 2.075 372 R HA 0.040 4.380 4.340 -0.000 0.000 0.232 372 R C 2.266 178.621 176.300 0.091 0.000 1.126 372 R CA 0.620 56.797 56.100 0.128 0.000 0.963 372 R CB -0.402 30.022 30.300 0.207 0.000 0.858 372 R HN 0.171 nan 8.270 nan 0.000 0.435 373 L N 0.757 121.943 121.223 -0.061 0.000 2.012 373 L HA -0.236 4.104 4.340 -0.000 0.000 0.210 373 L C 1.756 178.473 176.870 -0.256 0.000 1.073 373 L CA 2.254 56.949 54.840 -0.242 0.000 0.748 373 L CB -0.353 41.552 42.059 -0.256 0.000 0.891 373 L HN 0.276 nan 8.230 nan 0.000 0.431 374 D N -1.872 118.467 120.400 -0.103 0.000 2.144 374 D HA -0.276 4.364 4.640 -0.000 0.000 0.200 374 D C 1.971 178.375 176.300 0.174 0.000 0.978 374 D CA 1.125 55.118 54.000 -0.012 0.000 0.833 374 D CB -0.147 40.639 40.800 -0.023 0.000 0.961 374 D HN 0.462 nan 8.370 nan 0.000 0.470 375 Y N 0.765 121.149 120.300 0.141 0.000 2.145 375 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 375 Y C 1.862 177.983 175.900 0.368 0.000 1.145 375 Y CA 1.536 59.830 58.100 0.323 0.000 1.148 375 Y CB -0.317 38.370 38.460 0.380 0.000 0.981 375 Y HN 0.008 nan 8.280 nan 0.000 0.507 376 L N -1.302 120.187 121.223 0.444 0.000 2.056 376 L HA -0.235 4.105 4.340 -0.000 0.000 0.207 376 L C 2.339 179.424 176.870 0.357 0.000 1.078 376 L CA 1.728 56.812 54.840 0.406 0.000 0.749 376 L CB -0.990 41.236 42.059 0.279 0.000 0.901 376 L HN 0.303 nan 8.230 nan 0.000 0.433 377 Y N 1.454 121.688 120.300 -0.110 0.000 2.081 377 Y HA -0.387 4.163 4.550 -0.000 0.000 0.280 377 Y C 2.959 179.012 175.900 0.255 0.000 1.163 377 Y CA 2.585 60.731 58.100 0.077 0.000 1.135 377 Y CB -0.407 38.015 38.460 -0.063 0.000 0.970 377 Y HN 0.328 nan 8.280 nan 0.000 0.498 378 T N -3.062 111.688 114.554 0.327 0.000 2.904 378 T HA -0.169 4.181 4.350 -0.000 0.000 0.267 378 T C 1.423 176.121 174.700 -0.003 0.000 1.059 378 T CA 1.789 63.982 62.100 0.154 0.000 1.137 378 T CB -0.732 68.177 68.868 0.070 0.000 0.879 378 T HN 0.485 nan 8.240 nan 0.000 0.467 379 H N 0.114 119.211 119.070 0.045 0.000 2.363 379 H HA 0.248 4.804 4.556 -0.000 0.000 0.301 379 H C 1.709 177.148 175.328 0.186 0.000 1.074 379 H CA 1.346 57.434 56.048 0.067 0.000 1.354 379 H CB -0.552 29.224 29.762 0.024 0.000 1.397 379 H HN 0.349 nan 8.280 nan 0.000 0.516 380 F N 0.497 120.649 119.950 0.337 0.000 2.171 380 F HA -0.153 4.374 4.527 -0.000 0.000 0.300 380 F C 2.588 178.553 175.800 0.275 0.000 1.090 380 F CA 1.014 59.216 58.000 0.336 0.000 1.293 380 F CB -0.510 38.665 39.000 0.291 0.000 1.013 380 F HN 0.194 nan 8.300 nan 0.000 0.486 381 A N -0.142 122.793 122.820 0.192 0.000 1.933 381 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 381 A C 2.386 179.994 177.584 0.040 0.000 1.175 381 A CA 1.696 53.734 52.037 0.001 0.000 0.628 381 A CB -1.224 17.700 19.000 -0.127 0.000 0.814 381 A HN 0.308 nan 8.150 nan 0.000 0.444 382 A N -0.297 122.562 122.820 0.066 0.000 1.930 382 A HA 0.239 4.559 4.320 -0.000 0.000 0.217 382 A C 2.458 180.154 177.584 0.187 0.000 1.175 382 A CA 1.823 53.907 52.037 0.079 0.000 0.627 382 A CB -0.848 18.151 19.000 -0.001 0.000 0.815 382 A HN 0.975 nan 8.150 nan 0.000 0.443 383 A N -0.545 122.417 122.820 0.237 0.000 1.930 383 A HA 0.039 4.359 4.320 -0.000 0.000 0.217 383 A C 2.097 179.804 177.584 0.205 0.000 1.175 383 A CA 1.583 53.791 52.037 0.286 0.000 0.627 383 A CB -0.555 18.751 19.000 0.509 0.000 0.815 383 A HN 0.614 nan 8.150 nan 0.000 0.443 384 L N -0.319 120.958 121.223 0.090 0.000 2.046 384 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 384 L C 2.557 179.349 176.870 -0.129 0.000 1.077 384 L CA 2.471 57.128 54.840 -0.305 0.000 0.747 384 L CB -0.753 40.903 42.059 -0.673 0.000 0.896 384 L HN 0.318 nan 8.230 nan 0.000 0.432 385 S N -0.937 114.757 115.700 -0.009 0.000 2.383 385 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 385 S C 2.136 176.875 174.600 0.232 0.000 1.030 385 S CA 1.188 59.431 58.200 0.071 0.000 1.002 385 S CB -0.418 62.787 63.200 0.009 0.000 0.829 385 S HN 0.665 nan 8.310 nan 0.000 0.467 386 A N 1.304 124.272 122.820 0.247 0.000 1.902 386 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 386 A C 2.066 179.642 177.584 -0.014 0.000 1.181 386 A CA 1.498 53.567 52.037 0.054 0.000 0.623 386 A CB -0.761 18.204 19.000 -0.059 0.000 0.818 386 A HN 0.613 nan 8.150 nan 0.000 0.443 387 I N -0.007 120.558 120.570 -0.008 0.000 2.163 387 I HA -0.252 3.918 4.170 -0.000 0.000 0.243 387 I C 2.329 178.419 176.117 -0.045 0.000 1.085 387 I CA 1.429 62.706 61.300 -0.038 0.000 1.347 387 I CB -0.426 37.544 38.000 -0.051 0.000 1.044 387 I HN 0.332 nan 8.210 nan 0.000 0.408 388 E N 1.036 121.214 120.200 -0.036 0.000 2.153 388 E HA -0.181 4.169 4.350 -0.000 0.000 0.194 388 E C 2.068 178.672 176.600 0.008 0.000 0.988 388 E CA 1.381 57.767 56.400 -0.023 0.000 0.811 388 E CB -0.277 29.409 29.700 -0.024 0.000 0.746 388 E HN 0.532 nan 8.360 nan 0.000 0.466 389 A N 0.076 122.916 122.820 0.033 0.000 2.238 389 A HA 0.338 4.658 4.320 -0.000 0.000 0.208 389 A C 1.639 179.216 177.584 -0.012 0.000 1.177 389 A CA 0.929 52.993 52.037 0.045 0.000 0.804 389 A CB -0.160 18.903 19.000 0.104 0.000 0.823 389 A HN 0.288 nan 8.150 nan 0.000 0.482 390 G N -1.696 107.066 108.800 -0.064 0.000 2.176 390 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.232 390 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.232 390 G C 0.175 174.853 174.900 -0.370 0.000 0.986 390 G CA -0.010 45.019 45.100 -0.120 0.000 0.643 390 G HN 0.732 nan 8.290 nan 0.000 0.522 391 V N 2.562 122.243 119.914 -0.389 0.000 2.585 391 V HA 0.346 4.466 4.120 -0.000 0.000 0.296 391 V C -0.917 175.015 176.094 -0.270 0.000 1.035 391 V CA -0.310 61.681 62.300 -0.515 0.000 1.084 391 V CB 1.201 32.853 31.823 -0.285 0.000 0.953 391 V HN 0.254 nan 8.190 nan 0.000 0.483 392 P HA 0.170 nan 4.420 nan 0.000 0.220 392 P C -0.352 176.899 177.300 -0.082 0.000 1.806 392 P CA -0.060 62.981 63.100 -0.097 0.000 0.976 392 P CB 0.189 31.863 31.700 -0.044 0.000 1.952 393 L N 2.838 124.039 121.223 -0.036 0.000 2.315 393 L HA 0.147 4.487 4.340 -0.000 0.000 0.283 393 L C 1.083 177.960 176.870 0.012 0.000 1.089 393 L CA -0.105 54.737 54.840 0.005 0.000 0.833 393 L CB 0.985 43.142 42.059 0.164 0.000 1.170 393 L HN 0.053 nan 8.230 nan 0.000 0.442 394 K N 3.676 123.839 120.400 -0.395 0.000 2.354 394 K HA 0.338 4.658 4.320 -0.000 0.000 0.194 394 K C 0.465 176.495 176.600 -0.950 0.000 1.045 394 K CA 0.212 56.145 56.287 -0.591 0.000 1.026 394 K CB 1.365 33.375 32.500 -0.817 0.000 0.866 394 K HN 0.733 nan 8.250 nan 0.000 0.530 395 G N 0.079 108.301 108.800 -0.964 0.000 2.523 395 G HA2 0.416 4.376 3.960 -0.000 0.000 0.291 395 G HA3 0.416 4.376 3.960 -0.000 0.000 0.291 395 G C -2.301 172.473 174.900 -0.211 0.000 1.450 395 G CA -0.512 44.029 45.100 -0.932 0.000 0.790 395 G HN -0.036 nan 8.290 nan 0.000 0.496 396 Y N 0.085 120.241 120.300 -0.240 0.000 2.358 396 Y HA 0.627 5.177 4.550 -0.000 0.000 0.324 396 Y C -1.923 174.047 175.900 0.118 0.000 1.123 396 Y CA -1.608 56.575 58.100 0.139 0.000 1.067 396 Y CB 1.490 40.158 38.460 0.346 0.000 1.230 396 Y HN 0.549 nan 8.280 nan 0.000 0.429 397 Y N 6.235 126.818 120.300 0.473 0.000 2.328 397 Y HA 0.533 5.083 4.550 -0.000 0.000 0.336 397 Y C 0.025 176.199 175.900 0.456 0.000 0.960 397 Y CA -0.942 57.413 58.100 0.426 0.000 1.134 397 Y CB 1.313 39.920 38.460 0.245 0.000 1.166 397 Y HN 0.433 nan 8.280 nan 0.000 0.464 398 I N 3.738 124.646 120.570 0.564 0.000 2.496 398 I HA -0.043 4.127 4.170 -0.000 0.000 0.285 398 I C -0.256 176.121 176.117 0.433 0.000 1.080 398 I CA -0.183 61.386 61.300 0.449 0.000 1.404 398 I CB 0.629 38.764 38.000 0.225 0.000 1.403 398 I HN 0.580 nan 8.210 nan 0.000 0.539 399 W N 7.775 129.257 121.300 0.303 0.000 2.332 399 W HA 0.413 5.073 4.660 -0.000 0.000 0.306 399 W C -0.568 176.150 176.519 0.332 0.000 1.149 399 W CA -0.125 57.384 57.345 0.274 0.000 1.271 399 W CB 1.596 31.206 29.460 0.250 0.000 1.243 399 W HN 0.451 nan 8.180 nan 0.000 0.459 400 S N 4.574 120.151 115.700 -0.205 0.000 2.632 400 S HA 0.342 4.812 4.470 -0.000 0.000 0.289 400 S C 0.456 174.988 174.600 -0.113 0.000 1.115 400 S CA -0.648 57.158 58.200 -0.656 0.000 0.889 400 S CB 0.940 63.325 63.200 -1.359 0.000 1.116 400 S HN 0.407 nan 8.310 nan 0.000 0.486 401 F N 3.215 123.048 119.950 -0.195 0.000 2.063 401 F HA 0.045 4.572 4.527 -0.000 0.000 0.298 401 F C 0.650 176.409 175.800 -0.070 0.000 1.109 401 F CA 2.094 60.069 58.000 -0.041 0.000 1.212 401 F CB -0.210 38.813 39.000 0.039 0.000 0.973 401 F HN 0.676 nan 8.300 nan 0.000 0.480 402 M N -1.043 118.374 119.600 -0.305 0.000 2.593 402 M HA 0.394 4.874 4.480 -0.000 0.000 0.290 402 M C -1.057 175.128 176.300 -0.191 0.000 1.244 402 M CA -1.111 53.968 55.300 -0.369 0.000 0.857 402 M CB 1.660 33.939 32.600 -0.534 0.000 1.738 402 M HN -0.325 nan 8.290 nan 0.000 0.461 403 D N 2.792 123.111 120.400 -0.135 0.000 2.472 403 D HA 0.283 4.923 4.640 -0.000 0.000 0.237 403 D C -0.670 175.697 176.300 0.113 0.000 1.141 403 D CA 0.911 54.910 54.000 -0.002 0.000 0.875 403 D CB 0.357 41.104 40.800 -0.087 0.000 1.192 403 D HN 0.834 nan 8.370 nan 0.000 0.450 404 N N -0.683 118.149 118.700 0.220 0.000 3.364 404 N HA 0.234 4.974 4.740 -0.000 0.000 0.294 404 N C -1.405 174.191 175.510 0.143 0.000 1.562 404 N CA -0.917 52.274 53.050 0.235 0.000 0.862 404 N CB 0.162 38.678 38.487 0.048 0.000 1.691 404 N HN 0.208 nan 8.380 nan 0.000 0.572 405 F N 0.915 120.726 119.950 -0.231 0.000 2.487 405 F HA 0.258 4.785 4.527 -0.000 0.000 0.364 405 F C 0.713 176.134 175.800 -0.632 0.000 1.126 405 F CA -0.254 57.302 58.000 -0.740 0.000 1.135 405 F CB 0.415 38.952 39.000 -0.773 0.000 1.127 405 F HN 0.631 nan 8.300 nan 0.000 0.559 406 E N 7.308 127.030 120.200 -0.797 0.000 2.392 406 E HA 0.155 4.505 4.350 -0.000 0.000 0.307 406 E C -0.191 176.061 176.600 -0.580 0.000 1.505 406 E CA -0.029 56.065 56.400 -0.511 0.000 1.716 406 E CB -0.568 29.092 29.700 -0.066 0.000 1.450 406 E HN 0.718 nan 8.360 nan 0.000 0.484 407 W N 0.706 121.497 121.300 -0.849 0.000 2.047 407 W HA -0.471 4.189 4.660 -0.000 0.000 0.283 407 W C 1.789 178.102 176.519 -0.344 0.000 1.201 407 W CA 1.004 57.952 57.345 -0.661 0.000 1.140 407 W CB -1.685 27.555 29.460 -0.367 0.000 0.885 407 W HN 0.312 nan 8.180 nan 0.000 0.538 408 A N 0.173 123.271 122.820 0.463 0.000 2.172 408 A HA -0.100 4.220 4.320 -0.000 0.000 0.216 408 A C 1.555 179.225 177.584 0.143 0.000 1.154 408 A CA 1.790 54.078 52.037 0.419 0.000 0.701 408 A CB -0.577 18.748 19.000 0.541 0.000 0.789 408 A HN 0.477 nan 8.150 nan 0.000 0.465 409 E N -0.403 119.818 120.200 0.034 0.000 2.481 409 E HA 0.211 4.561 4.350 -0.000 0.000 0.195 409 E C 1.432 177.947 176.600 -0.142 0.000 1.047 409 E CA 0.564 56.941 56.400 -0.039 0.000 0.867 409 E CB -0.433 29.258 29.700 -0.016 0.000 0.858 409 E HN 0.639 nan 8.360 nan 0.000 0.513 410 G N 1.376 109.947 108.800 -0.382 0.000 2.564 410 G HA2 -0.356 3.604 3.960 -0.000 0.000 0.273 410 G HA3 -0.356 3.604 3.960 -0.000 0.000 0.273 410 G C 0.352 174.979 174.900 -0.455 0.000 1.242 410 G CA 0.384 45.231 45.100 -0.421 0.000 0.951 410 G HN 0.294 nan 8.290 nan 0.000 0.564 411 Y N 0.880 121.239 120.300 0.099 0.000 2.546 411 Y HA 0.287 4.837 4.550 -0.000 0.000 0.287 411 Y C 2.601 178.520 175.900 0.032 0.000 1.158 411 Y CA 1.157 59.177 58.100 -0.133 0.000 1.307 411 Y CB 0.116 38.227 38.460 -0.581 0.000 1.036 411 Y HN 0.571 nan 8.280 nan 0.000 0.532 412 E N 0.501 120.805 120.200 0.173 0.000 2.338 412 E HA -0.074 4.276 4.350 -0.000 0.000 0.197 412 E C -0.029 176.598 176.600 0.045 0.000 1.007 412 E CA 0.710 57.184 56.400 0.123 0.000 0.849 412 E CB 0.138 29.885 29.700 0.079 0.000 0.774 412 E HN -0.073 nan 8.360 nan 0.000 0.506 413 K N 0.971 121.379 120.400 0.014 0.000 2.339 413 K HA 0.327 4.647 4.320 -0.000 0.000 0.264 413 K C -0.719 175.884 176.600 0.006 0.000 0.986 413 K CA -0.361 55.888 56.287 -0.064 0.000 0.866 413 K CB 1.528 33.976 32.500 -0.087 0.000 1.103 413 K HN -0.027 nan 8.250 nan 0.000 0.441 414 R N 2.570 123.033 120.500 -0.062 0.000 2.229 414 R HA 0.309 4.649 4.340 -0.000 0.000 0.332 414 R C 0.171 176.429 176.300 -0.069 0.000 0.989 414 R CA -0.223 55.887 56.100 0.017 0.000 0.842 414 R CB 0.420 30.738 30.300 0.030 0.000 1.119 414 R HN 0.491 nan 8.270 nan 0.000 0.456 415 F N 0.382 120.350 119.950 0.030 0.000 2.678 415 F HA 0.229 4.756 4.527 -0.000 0.000 0.305 415 F C 1.607 177.411 175.800 0.006 0.000 1.090 415 F CA -0.329 57.705 58.000 0.058 0.000 1.272 415 F CB 0.888 40.011 39.000 0.205 0.000 1.060 415 F HN 0.602 nan 8.300 nan 0.000 0.576 416 G N 0.893 109.760 108.800 0.112 0.000 2.569 416 G HA2 0.300 4.260 3.960 -0.000 0.000 0.249 416 G HA3 0.300 4.260 3.960 -0.000 0.000 0.249 416 G C 0.981 175.917 174.900 0.059 0.000 1.216 416 G CA -0.417 44.694 45.100 0.018 0.000 0.845 416 G HN 0.415 nan 8.290 nan 0.000 0.568 417 I N -1.540 119.066 120.570 0.060 0.000 3.793 417 I HA 0.320 4.490 4.170 -0.000 0.000 0.315 417 I C -0.367 175.757 176.117 0.011 0.000 1.275 417 I CA -0.089 61.261 61.300 0.083 0.000 1.214 417 I CB 0.136 38.225 38.000 0.148 0.000 1.018 417 I HN -0.001 nan 8.210 nan 0.000 0.439 418 V N 2.440 122.308 119.914 -0.075 0.000 2.531 418 V HA 0.299 4.419 4.120 -0.000 0.000 0.301 418 V C -0.396 175.627 176.094 -0.117 0.000 1.034 418 V CA -0.616 61.597 62.300 -0.146 0.000 0.865 418 V CB 1.468 33.077 31.823 -0.356 0.000 0.995 418 V HN 0.273 nan 8.190 nan 0.000 0.424 419 H N 4.257 123.240 119.070 -0.146 0.000 2.683 419 H HA 0.512 5.068 4.556 -0.000 0.000 0.339 419 H C -1.250 173.946 175.328 -0.220 0.000 1.081 419 H CA -0.002 55.957 56.048 -0.149 0.000 1.432 419 H CB 1.705 31.404 29.762 -0.105 0.000 1.462 419 H HN 0.409 nan 8.280 nan 0.000 0.557 420 V N 6.331 125.814 119.914 -0.718 0.000 2.448 420 V HA 0.044 4.164 4.120 -0.000 0.000 0.295 420 V C 0.467 175.987 176.094 -0.956 0.000 1.025 420 V CA -1.076 60.814 62.300 -0.683 0.000 0.859 420 V CB 1.449 32.874 31.823 -0.662 0.000 0.988 420 V HN 0.736 nan 8.190 nan 0.000 0.431 421 N N 3.407 121.814 118.700 -0.488 0.000 2.406 421 N HA 0.153 4.893 4.740 -0.000 0.000 0.251 421 N C 0.318 175.583 175.510 -0.409 0.000 1.069 421 N CA -0.071 52.778 53.050 -0.335 0.000 0.947 421 N CB 0.772 39.209 38.487 -0.084 0.000 1.111 421 N HN 0.567 nan 8.380 nan 0.000 0.497 422 Y N 2.873 123.065 120.300 -0.180 0.000 2.574 422 Y HA -0.004 4.546 4.550 -0.000 0.000 0.294 422 Y C 1.831 177.624 175.900 -0.178 0.000 1.142 422 Y CA 0.776 58.730 58.100 -0.244 0.000 1.314 422 Y CB 0.219 38.433 38.460 -0.411 0.000 0.991 422 Y HN 0.504 nan 8.280 nan 0.000 0.555 423 K N -0.819 119.572 120.400 -0.015 0.000 2.099 423 K HA -0.018 4.302 4.320 -0.000 0.000 0.203 423 K C 1.934 178.518 176.600 -0.026 0.000 1.047 423 K CA 1.643 57.921 56.287 -0.016 0.000 0.963 423 K CB -0.142 32.353 32.500 -0.009 0.000 0.759 423 K HN 0.306 nan 8.250 nan 0.000 0.451 424 T N -1.989 112.541 114.554 -0.040 0.000 3.022 424 T HA 0.053 4.403 4.350 -0.000 0.000 0.250 424 T C 0.620 175.294 174.700 -0.044 0.000 1.060 424 T CA -0.215 61.863 62.100 -0.036 0.000 1.013 424 T CB 0.385 69.233 68.868 -0.033 0.000 0.982 424 T HN 0.004 nan 8.240 nan 0.000 0.508 425 Q N 0.136 119.895 119.800 -0.069 0.000 2.362 425 Q HA -0.165 4.175 4.340 -0.000 0.000 0.220 425 Q C -0.498 175.452 176.000 -0.083 0.000 0.713 425 Q CA 0.958 56.715 55.803 -0.078 0.000 1.345 425 Q CB -2.115 26.605 28.738 -0.030 0.000 1.570 425 Q HN 0.801 nan 8.270 nan 0.000 0.701 426 E N 0.914 121.069 120.200 -0.074 0.000 2.452 426 E HA 0.087 4.437 4.350 -0.000 0.000 0.261 426 E C 0.056 176.612 176.600 -0.074 0.000 0.987 426 E CA 0.339 56.704 56.400 -0.057 0.000 0.926 426 E CB 0.435 30.115 29.700 -0.033 0.000 0.934 426 E HN 0.044 nan 8.360 nan 0.000 0.452 427 R N 1.463 121.922 120.500 -0.067 0.000 2.407 427 R HA 0.378 4.718 4.340 -0.000 0.000 0.303 427 R C -0.790 175.488 176.300 -0.036 0.000 0.981 427 R CA -0.206 55.844 56.100 -0.083 0.000 0.905 427 R CB 1.678 31.910 30.300 -0.114 0.000 1.099 427 R HN 0.317 nan 8.270 nan 0.000 0.459 428 T N 3.470 118.017 114.554 -0.011 0.000 2.906 428 T HA 0.411 4.761 4.350 -0.000 0.000 0.302 428 T C 0.224 174.917 174.700 -0.012 0.000 1.002 428 T CA -0.650 61.451 62.100 0.001 0.000 0.988 428 T CB 0.626 69.489 68.868 -0.007 0.000 0.972 428 T HN 0.360 nan 8.240 nan 0.000 0.447 429 I N 3.565 124.113 120.570 -0.037 0.000 2.752 429 I HA 0.056 4.226 4.170 -0.000 0.000 0.289 429 I C 0.948 177.025 176.117 -0.067 0.000 1.197 429 I CA 0.166 61.386 61.300 -0.133 0.000 1.432 429 I CB 0.359 38.163 38.000 -0.326 0.000 1.359 429 I HN 0.383 nan 8.210 nan 0.000 0.571 430 K N 5.730 126.096 120.400 -0.057 0.000 2.090 430 K HA 0.182 4.502 4.320 -0.000 0.000 0.250 430 K C 0.969 177.632 176.600 0.106 0.000 1.004 430 K CA -0.820 55.492 56.287 0.043 0.000 0.919 430 K CB 1.076 33.611 32.500 0.059 0.000 1.045 430 K HN 0.437 nan 8.250 nan 0.000 0.471 431 K N 1.035 121.551 120.400 0.193 0.000 2.074 431 K HA -0.211 4.109 4.320 -0.000 0.000 0.209 431 K C 1.895 178.659 176.600 0.273 0.000 1.048 431 K CA 2.281 58.735 56.287 0.279 0.000 0.926 431 K CB -0.137 32.459 32.500 0.160 0.000 0.713 431 K HN 0.688 nan 8.250 nan 0.000 0.444 432 S N 0.057 115.869 115.700 0.187 0.000 2.399 432 S HA -0.110 4.360 4.470 -0.000 0.000 0.231 432 S C 2.124 176.917 174.600 0.323 0.000 1.022 432 S CA 0.971 59.309 58.200 0.229 0.000 0.983 432 S CB -0.251 63.038 63.200 0.148 0.000 0.803 432 S HN 0.395 nan 8.310 nan 0.000 0.480 433 A N 0.618 123.544 122.820 0.177 0.000 1.929 433 A HA 0.110 4.430 4.320 -0.000 0.000 0.216 433 A C 1.960 179.605 177.584 0.103 0.000 1.176 433 A CA 1.080 53.194 52.037 0.127 0.000 0.628 433 A CB -0.968 18.000 19.000 -0.055 0.000 0.816 433 A HN 0.575 nan 8.150 nan 0.000 0.444 434 Y N -2.173 118.244 120.300 0.195 0.000 2.242 434 Y HA -0.167 4.383 4.550 -0.000 0.000 0.291 434 Y C 2.159 178.149 175.900 0.150 0.000 1.137 434 Y CA 0.949 59.129 58.100 0.133 0.000 1.181 434 Y CB -0.760 37.761 38.460 0.103 0.000 0.989 434 Y HN 0.620 nan 8.280 nan 0.000 0.527 435 W N -0.507 120.914 121.300 0.201 0.000 2.338 435 W HA -0.335 4.325 4.660 -0.000 0.000 0.304 435 W C 2.278 178.849 176.519 0.087 0.000 1.212 435 W CA 1.982 59.403 57.345 0.127 0.000 1.264 435 W CB -0.849 28.691 29.460 0.133 0.000 1.142 435 W HN 0.155 nan 8.180 nan 0.000 0.512 436 Y N 1.776 122.137 120.300 0.102 0.000 2.181 436 Y HA -0.225 4.325 4.550 -0.000 0.000 0.288 436 Y C 2.610 178.276 175.900 -0.390 0.000 1.146 436 Y CA 2.377 60.329 58.100 -0.246 0.000 1.164 436 Y CB -1.050 37.424 38.460 0.023 0.000 0.982 436 Y HN 0.042 nan 8.280 nan 0.000 0.515 437 K N 0.346 120.650 120.400 -0.160 0.000 2.074 437 K HA -0.244 4.076 4.320 -0.000 0.000 0.209 437 K C 1.880 178.298 176.600 -0.302 0.000 1.048 437 K CA 2.173 58.321 56.287 -0.232 0.000 0.926 437 K CB -0.179 32.294 32.500 -0.046 0.000 0.713 437 K HN 0.463 nan 8.250 nan 0.000 0.444 438 E N 0.487 120.521 120.200 -0.277 0.000 2.072 438 E HA -0.195 4.155 4.350 -0.000 0.000 0.191 438 E C 2.034 178.363 176.600 -0.451 0.000 0.985 438 E CA 0.922 57.142 56.400 -0.299 0.000 0.801 438 E CB -0.123 29.434 29.700 -0.238 0.000 0.750 438 E HN 0.191 nan 8.360 nan 0.000 0.452 439 L N 1.397 122.192 121.223 -0.714 0.000 1.989 439 L HA -0.203 4.137 4.340 -0.000 0.000 0.211 439 L C 2.080 178.472 176.870 -0.797 0.000 1.071 439 L CA 1.655 55.995 54.840 -0.833 0.000 0.749 439 L CB -0.350 40.975 42.059 -1.224 0.000 0.890 439 L HN 0.110 nan 8.230 nan 0.000 0.431 440 I N -0.608 119.378 120.570 -0.974 0.000 2.127 440 I HA -0.321 3.849 4.170 -0.000 0.000 0.241 440 I C 2.460 178.350 176.117 -0.377 0.000 1.075 440 I CA 1.695 62.489 61.300 -0.843 0.000 1.334 440 I CB -0.465 37.060 38.000 -0.792 0.000 1.040 440 I HN 0.355 nan 8.210 nan 0.000 0.405 441 E N 0.372 120.384 120.200 -0.314 0.000 2.085 441 E HA -0.272 4.078 4.350 -0.000 0.000 0.194 441 E C 2.321 178.840 176.600 -0.135 0.000 0.994 441 E CA 1.124 57.416 56.400 -0.180 0.000 0.801 441 E CB -0.142 29.465 29.700 -0.156 0.000 0.743 441 E HN 0.326 nan 8.360 nan 0.000 0.453 442 R N 0.323 120.723 120.500 -0.167 0.000 2.092 442 R HA -0.068 4.272 4.340 -0.000 0.000 0.231 442 R C 1.988 178.260 176.300 -0.047 0.000 1.119 442 R CA 1.459 57.495 56.100 -0.107 0.000 0.970 442 R CB 0.056 30.276 30.300 -0.133 0.000 0.864 442 R HN -0.004 nan 8.270 nan 0.000 0.440 443 S N 0.164 115.846 115.700 -0.030 0.000 2.489 443 S HA -0.032 4.438 4.470 -0.000 0.000 0.228 443 S C 0.527 175.190 174.600 0.106 0.000 0.995 443 S CA 0.313 58.578 58.200 0.109 0.000 0.934 443 S CB -0.146 63.251 63.200 0.329 0.000 0.771 443 S HN 0.403 nan 8.310 nan 0.000 0.522 444 N N 0.000 118.725 118.700 0.042 0.000 1.763 444 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 444 N CA 0.000 53.071 53.050 0.035 0.000 0.885 444 N CB 0.000 38.497 38.487 0.016 0.000 1.341 444 N HN 0.000 nan 8.380 nan 0.000 0.667